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ID: ALA190685
Max Phase: Preclinical
Molecular Formula: C25H32N6O
Molecular Weight: 432.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12
Standard InChI: InChI=1S/C25H32N6O/c1-16-12-23(32)31(21-6-4-5-7-21)24-22(16)13-26-25(29-24)28-19-8-10-20(11-9-19)30-14-17(2)27-18(3)15-30/h8-13,17-18,21,27H,4-7,14-15H2,1-3H3,(H,26,28,29)/t17-,18+
Standard InChI Key: NBQXGCYGWSWENM-HDICACEKSA-N
Associated Targets(Human)
Cyclin-dependent kinase 4/cyclin D 168 Activities
Cyclin-dependent kinase 1/cyclin B 899 Activities
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Cyclin-dependent kinase 2/cyclin A 2220 Activities
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Cyclin-dependent kinase 2/cyclin E 1410 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 432.57 | Molecular Weight (Monoisotopic): 432.2638 | AlogP: 4.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.08 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 4.31 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: -0.99 |
References
| 1. VanderWel SN, Harvey PJ, McNamara DJ, Repine JT, Keller PR, Quin J, Booth RJ, Elliott WL, Dobrusin EM, Fry DW, Toogood PL.. (2005) Pyrido[2,3-d]pyrimidin-7-ones as specific inhibitors of cyclin-dependent kinase 4., 48 (7): [PMID:15801830] [10.1021/jm049355+] |
Source
Source(1):