(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
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Identification
- Generic Name
- (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
- DrugBank Accession Number
- DB08463
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 431.5334
Monoisotopic: 431.243358585 - Chemical Formula
- C24H29N7O
- 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Phenylpyridines
- Direct Parent
- Phenylpyridines
- Alternative Parents
- 6-alkylaminopurines / Benzylamines / Secondary alkylarylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 1 more
- Substituents
- 2-phenylpyridine / 6-alkylaminopurine / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid show 18 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
- HOCBJBNQIQQQGT-LJQANCHMSA-N
- InChI
- InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
- IUPAC Name
- (2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol
- SMILES
- [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10224714
- PubChem Substance
- 99444934
- ChemSpider
- 8400205
- BindingDB
- 50154937
- ChEMBL
- CHEMBL518800
- ZINC
- ZINC000016052807
- PDBe Ligand
- RC8
- PDB Entries
- 3ddp / 6td3
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 0.0177 mg/mL ALOGPS logP 4.24 ALOGPS logP 3.71 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 14.32 Chemaxon pKa (Strongest Basic) 5.27 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.78 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 128.75 m3·mol-1 Chemaxon Polarizability 49.6 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 - 0.5483 Caco-2 permeable - 0.5946 P-glycoprotein substrate Substrate 0.8099 P-glycoprotein inhibitor I Non-inhibitor 0.7468 P-glycoprotein inhibitor II Non-inhibitor 0.7758 Renal organic cation transporter Non-inhibitor 0.8122 CYP450 2C9 substrate Non-substrate 0.8161 CYP450 2D6 substrate Non-substrate 0.7947 CYP450 3A4 substrate Non-substrate 0.5572 CYP450 1A2 substrate Inhibitor 0.8975 CYP450 2C9 inhibitor Inhibitor 0.871 CYP450 2D6 inhibitor Inhibitor 0.8524 CYP450 2C19 inhibitor Non-inhibitor 0.8765 CYP450 3A4 inhibitor Inhibitor 0.5571 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7816 Ames test Non AMES toxic 0.6432 Carcinogenicity Non-carcinogens 0.7992 Biodegradation Not ready biodegradable 0.9928 Rat acute toxicity 2.6113 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8952 hERG inhibition (predictor II) Inhibitor 0.5057
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-516e04e6eb69d46bf0d2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1001900000-4d6f273833a3e6a14fde Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0005900000-9014d0cc129e2a9921c6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-0005900000-0f8bdf46ed7bb1007f6d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-4f548fe497bc1bcc828d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0o70-0019000000-37eb1f5556b2c805f0c1 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]- 233.1330981 predictedDarkChem Lite v0.1.0 [M-H]- 200.51717 predictedDeepCCS 1.0 (2019) [M+H]+ 233.6918981 predictedDarkChem Lite v0.1.0 [M+H]+ 202.87515 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.4326981 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.9683 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 21:32 / Updated at June 12, 2020 16:52