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ID: ALA192059
Max Phase: Preclinical
Molecular Formula: C23H27ClN6O
Molecular Weight: 438.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)ncc12
Standard InChI: InChI=1S/C23H27ClN6O/c1-15-12-21(31)30(17-4-2-3-5-17)22-18(15)14-26-23(28-22)27-16-6-7-20(19(24)13-16)29-10-8-25-9-11-29/h6-7,12-14,17,25H,2-5,8-11H2,1H3,(H,26,27,28)
Standard InChI Key: XZYIYZYWEWKEQK-UHFFFAOYSA-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: 438.96 | Molecular Weight (Monoisotopic): 438.1935 | AlogP: 4.02 | #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: 8.86 | CX LogP: 4.08 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.37 |
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):