ID: ALA4072216
Chembl Id: CHEMBL4072216
PubChem CID: 81914160
Max Phase: Preclinical
Molecular Formula: C12H17N5O
Molecular Weight: 247.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(OCC2CCCCC2)c2cn[nH]c2n1
Standard InChI: InChI=1S/C12H17N5O/c13-12-15-10-9(6-14-17-10)11(16-12)18-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H3,13,14,15,16,17)
Standard InChI Key: SKLNEFKYZSUDLY-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 247.30 | Molecular Weight (Monoisotopic): 247.1433 | AlogP: 1.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.32 | CX Basic pKa: 3.91 | CX LogP: 2.14 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -1.25 |
| 1. Coxon CR, Anscombe E, Harnor SJ, Martin MP, Carbain B, Golding BT, Hardcastle IR, Harlow LK, Korolchuk S, Matheson CJ, Newell DR, Noble ME, Sivaprakasam M, Tudhope SJ, Turner DM, Wang LZ, Wedge SR, Wong C, Griffin RJ, Endicott JA, Cano C.. (2017) Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines., 60 (5): [PMID:28005359] [10.1021/acs.jmedchem.6b01254] |
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