2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
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Identification
- Generic Name
- 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
- DrugBank Accession Number
- DB04288
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 405.5391
Monoisotopic: 405.264094027 - Chemical Formula
- C23H31N7
- 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 - 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 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 / Cyclohexylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines show 1 more
- Substituents
- 6-alkylaminopurine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzylamine / Cyclohexylamine / Heteroaromatic compound show 13 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
- JTVILUUAQWQWBK-IYARVYRRSA-N
- InChI
- InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
- IUPAC Name
- N6-benzyl-9-cyclopentyl-N2-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine
- SMILES
- [H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C3CCCC3)C2=N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1g5s
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 0.0337 mg/mL ALOGPS logP 4.28 ALOGPS logP 3.53 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 15.37 Chemaxon pKa (Strongest Basic) 10.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 93.68 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 122.5 m3·mol-1 Chemaxon Polarizability 47.54 Å3 Chemaxon Number of Rings 5 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 + 0.8827 Caco-2 permeable - 0.603 P-glycoprotein substrate Substrate 0.6034 P-glycoprotein inhibitor I Non-inhibitor 0.6115 P-glycoprotein inhibitor II Inhibitor 0.6708 Renal organic cation transporter Inhibitor 0.5817 CYP450 2C9 substrate Non-substrate 0.9058 CYP450 2D6 substrate Non-substrate 0.7653 CYP450 3A4 substrate Non-substrate 0.6479 CYP450 1A2 substrate Inhibitor 0.7817 CYP450 2C9 inhibitor Non-inhibitor 0.73 CYP450 2D6 inhibitor Inhibitor 0.8213 CYP450 2C19 inhibitor Non-inhibitor 0.6141 CYP450 3A4 inhibitor Inhibitor 0.5601 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6198 Ames test Non AMES toxic 0.7544 Carcinogenicity Non-carcinogens 0.903 Biodegradation Not ready biodegradable 0.9927 Rat acute toxicity 2.5870 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6836 hERG inhibition (predictor II) Inhibitor 0.7284
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0002900000-165882f74e5f9486b87d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-8db1b0148720ee8a8dd0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0032900000-3ed5c61d4c2295c66e1a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0005900000-0de4a77aff9878706bba Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0570-0129200000-1c7b3ed79b6f622b9477 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0h2u-0093000000-1733650133dfde5de129 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]- 200.71298 predictedDeepCCS 1.0 (2019) [M+H]+ 203.10855 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.13683 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
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52