4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
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Identification
- Generic Name
- 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
- DrugBank Accession Number
- DB08182
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 269.3018
Monoisotopic: 269.127660127 - Chemical Formula
- C14H15N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans UCyclin-A2 Not Available Humans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyridines
- Alternative Parents
- Aminopyrimidines and derivatives / Alkyl aryl ethers / Substituted pyrroles / Pyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7A6FRA2U0Z
- CAS number
- Not Available
- InChI Key
- ZHMRPXZRUZLCNL-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
- IUPAC Name
- 4-{4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine
- SMILES
- CCCOC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23727982
- PubChem Substance
- 99444653
- ChemSpider
- 22377653
- BindingDB
- 50371400
- ChEMBL
- CHEMBL270687
- ZINC
- ZINC000016052674
- PDBe Ligand
- MHR
- PDB Entries
- 3bhu
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 0.295 mg/mL ALOGPS logP 2.35 ALOGPS logP 1.9 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 12.65 Chemaxon pKa (Strongest Basic) 4.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.71 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 76.75 m3·mol-1 Chemaxon Polarizability 27.94 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9809 Caco-2 permeable - 0.5879 P-glycoprotein substrate Non-substrate 0.5897 P-glycoprotein inhibitor I Non-inhibitor 0.7438 P-glycoprotein inhibitor II Non-inhibitor 0.5132 Renal organic cation transporter Non-inhibitor 0.6688 CYP450 2C9 substrate Non-substrate 0.8638 CYP450 2D6 substrate Non-substrate 0.7741 CYP450 3A4 substrate Non-substrate 0.5668 CYP450 1A2 substrate Inhibitor 0.8729 CYP450 2C9 inhibitor Non-inhibitor 0.6293 CYP450 2D6 inhibitor Inhibitor 0.5558 CYP450 2C19 inhibitor Inhibitor 0.6633 CYP450 3A4 inhibitor Non-inhibitor 0.5795 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6677 Ames test AMES toxic 0.5859 Carcinogenicity Non-carcinogens 0.9233 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4379 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6644 hERG inhibition (predictor II) Non-inhibitor 0.7443
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-9cf3c64a726a54b4b577 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-dd3bc6ea60e11d7eebee Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-12dd144e837652c56893 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-4290000000-01f52dfa8486afb77f9d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-016r-0090000000-eba2fd8cb3fb489f1d8e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01si-0690000000-a45fa347079f0a12cc9b 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]- 162.34142 predictedDeepCCS 1.0 (2019) [M+H]+ 164.69942 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.79257 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- 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
- 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-A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
- Gene Name
- CCNA2
- Uniprot ID
- P20248
- Uniprot Name
- Cyclin-A2
- Molecular Weight
- 48550.365 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]
Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52