3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
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Identification
- Generic Name
- 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
- DrugBank Accession Number
- DB06963
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 399.4882
Monoisotopic: 399.205910447 - Chemical Formula
- C24H25N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase PLK1 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Pyrazolopyridines / Secondary alkylarylamines / Aminopyridines and derivatives / Imidolactams / Fatty amides / Benzene and substituted derivatives / Heteroaromatic compounds / Primary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds show 4 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZFGCLYUGFRNYFE-INIZCTEOSA-N
- InChI
- InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1
- IUPAC Name
- 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
- SMILES
- [H][C@@](C)(NC1=CC2=C(C=N1)C(C)=NN2C1=CC=CC(CCC(N)=O)=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24941249
- PubChem Substance
- 99443434
- ChemSpider
- 25057633
- ZINC
- ZINC000020149008
- PDBe Ligand
- 2FR
- PDB Entries
- 3dbc
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 0.00462 mg/mL ALOGPS logP 4.2 ALOGPS logP 3.48 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 15.97 Chemaxon pKa (Strongest Basic) 6.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.83 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 120.45 m3·mol-1 Chemaxon Polarizability 45.2 Å3 Chemaxon Number of Rings 4 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 + 1.0 Blood Brain Barrier + 0.9863 Caco-2 permeable - 0.528 P-glycoprotein substrate Non-substrate 0.6239 P-glycoprotein inhibitor I Non-inhibitor 0.6005 P-glycoprotein inhibitor II Inhibitor 0.5214 Renal organic cation transporter Non-inhibitor 0.7755 CYP450 2C9 substrate Non-substrate 0.832 CYP450 2D6 substrate Non-substrate 0.8177 CYP450 3A4 substrate Substrate 0.6295 CYP450 1A2 substrate Inhibitor 0.5556 CYP450 2C9 inhibitor Inhibitor 0.6379 CYP450 2D6 inhibitor Non-inhibitor 0.8671 CYP450 2C19 inhibitor Inhibitor 0.7434 CYP450 3A4 inhibitor Inhibitor 0.7474 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8906 Ames test Non AMES toxic 0.6902 Carcinogenicity Non-carcinogens 0.8071 Biodegradation Not ready biodegradable 0.9879 Rat acute toxicity 2.6044 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9729 hERG inhibition (predictor II) Non-inhibitor 0.5552
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0009800000-6aefce153256e88852e2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0039000000-f60ba58d49cda73e13ec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-ad4156df63a466e89418 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9003000000-0f11f9c653930162e7c8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0096200000-be397be0c27643f2b9ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f96-3192000000-b52f4e4c5e3f234ae6a6 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]- 192.64406 predictedDeepCCS 1.0 (2019) [M+H]+ 195.03961 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.00414 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase PLK1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase that performs several important functions throughout M phase of the cell cycle, including the regulation of centrosome maturation and spindle assembly, the removal o...
- Gene Name
- PLK1
- Uniprot ID
- P53350
- Uniprot Name
- Serine/threonine-protein kinase PLK1
- Molecular Weight
- 68254.03 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 21:18 / Updated at June 12, 2020 16:52