Olomoucine
Star1
Identification
- Generic Name
- Olomoucine
- DrugBank Accession Number
- DB02116
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 298.343
Monoisotopic: 298.154209228 - Chemical Formula
- C15H18N6O
- Synonyms
- Not Available
- External IDs
- NSC-666096
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 1 Not Available Humans UCyclin-dependent kinase 2 inhibitorHumans UCyclin-dependent kinase 5 inhibitorHumans UCyclin-dependent kinase 1 binderHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- 6-alkylaminopurines
- Alternative Parents
- Benzylamines / Secondary alkylarylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Alkanolamines / Primary alcohols / Organopnictogen compounds show 1 more
- Substituents
- 6-alkylaminopurine / Alcohol / Alkanolamine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzylamine show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- a small molecule (CPD-5442)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6A839B2HYS
- CAS number
- 101622-51-9
- InChI Key
- GTVPOLSIJWJJNY-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
- IUPAC Name
- 2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol
- SMILES
- CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0035233
- PubChem Compound
- 4592
- PubChem Substance
- 46508610
- ChemSpider
- 4431
- BindingDB
- 5718
- ChEBI
- 44661
- ChEMBL
- CHEMBL280074
- ZINC
- ZINC000001641925
- Therapeutic Targets Database
- DNC001057
- PDBe Ligand
- OLO
- Wikipedia
- Glial_scar
- PDB Entries
- 1w0x / 4erk
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.509 mg/mL ALOGPS logP 1.58 ALOGPS logP 1.18 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 14.83 Chemaxon pKa (Strongest Basic) 5.31 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 87.89 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 88.03 m3·mol-1 Chemaxon Polarizability 32.85 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9662 Blood Brain Barrier + 0.6147 Caco-2 permeable - 0.584 P-glycoprotein substrate Substrate 0.7297 P-glycoprotein inhibitor I Non-inhibitor 0.7871 P-glycoprotein inhibitor II Non-inhibitor 0.7421 Renal organic cation transporter Non-inhibitor 0.5573 CYP450 2C9 substrate Non-substrate 0.781 CYP450 2D6 substrate Non-substrate 0.7789 CYP450 3A4 substrate Non-substrate 0.6039 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Inhibitor 0.8932 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.7323 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7551 Ames test Non AMES toxic 0.6786 Carcinogenicity Non-carcinogens 0.9104 Biodegradation Not ready biodegradable 0.9865 Rat acute toxicity 2.3779 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6235 hERG inhibition (predictor II) Non-inhibitor 0.5133
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0296-2090000000-727de3d1c16675ee79b2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-3a909442fe01e8a06950 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-4aa8c259562b17af0b71 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-dffe3050ef7a45bfafeb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05aj-2790000000-702ae554f9adf4c3d94d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2490000000-610d768172122cf956ea Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-0690000000-773f1c70f026d066fc70 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.4024068 predictedDarkChem Lite v0.1.0 [M-H]- 188.7898068 predictedDarkChem Lite v0.1.0 [M-H]- 159.34688 predictedDeepCCS 1.0 (2019) [M+H]+ 188.5116068 predictedDarkChem Lite v0.1.0 [M+H]+ 188.4742068 predictedDarkChem Lite v0.1.0 [M+H]+ 161.70488 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.1443068 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.79803 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK1
- Uniprot ID
- P28482
- Uniprot Name
- Mitogen-activated protein kinase 1
- Molecular Weight
- 41389.265 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
3. DetailsCyclin-dependent kinase 5
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Tau-protein kinase activity
- Specific Function
- Proline-directed serine/threonine-protein kinase essential for neuronal cell cycle arrest and differentiation and may be involved in apoptotic cell death in neuronal diseases by triggering abortive...
- Gene Name
- CDK5
- Uniprot ID
- Q00535
- Uniprot Name
- Cyclin-dependent-like kinase 5
- Molecular Weight
- 33304.125 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
4. DetailsCyclin-dependent kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Binder
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Plays a key role in the control of the eukaryotic cell cycle by modulating the centrosome cycle as well as mitotic onset; promotes G2-M transition, and regulates G1 progress and G1-S transition via...
- Gene Name
- CDK1
- Uniprot ID
- P06493
- Uniprot Name
- Cyclin-dependent kinase 1
- Molecular Weight
- 34095.14 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52