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ID: ALA428630
Max Phase: Preclinical
Molecular Formula: C21H26N6O
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
Standard InChI: InChI=1S/C21H26N6O/c1-14(2)27-19(28)12-15(3)18-13-23-21(25-20(18)27)24-16-4-6-17(7-5-16)26-10-8-22-9-11-26/h4-7,12-14,22H,8-11H2,1-3H3,(H,23,24,25)
Standard InChI Key: MCTQZILVMGKIKD-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: 378.48 | Molecular Weight (Monoisotopic): 378.2168 | AlogP: 2.83 | #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: 8.91 | CX LogP: 2.90 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.38 |
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):