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ID: ALA3604464
Max Phase: Preclinical
Molecular Formula: C28H36N8
Molecular Weight: 484.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)cc2n1C(C)C
Standard InChI: InChI=1S/C28H36N8/c1-19(2)35-14-12-34(13-15-35)18-22-6-9-27(30-17-22)33-28-29-11-10-24(32-28)23-7-8-25-26(16-23)36(20(3)4)21(5)31-25/h6-11,16-17,19-20H,12-15,18H2,1-5H3,(H,29,30,32,33)
Standard InChI Key: LSCLFKMMDSPABA-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 4/cyclin D1 2340 Activities
Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Cyclin-dependent kinase 4/6 19 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: 484.65 | Molecular Weight (Monoisotopic): 484.3063 | AlogP: 5.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 8.21 | CX LogP: 4.43 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: -1.69 |
References
| 1. Sánchez-Martínez C, Gelbert LM, Lallena MJ, de Dios A.. (2015) Cyclin dependent kinase (CDK) inhibitors as anticancer drugs., 25 (17): [PMID:26115571] [10.1016/j.bmcl.2015.05.100] |
Source
Source(1):