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ID: ALA2312188
Max Phase: Preclinical
Molecular Formula: C16H14N6OS
Molecular Weight: 338.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1
Standard InChI: InChI=1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22)
Standard InChI Key: NYRVLHGVDPPWJS-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin A 2220 Activities
CDK9/cyclin T1 2643 Activities
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CDK2/Cyclin A2 2260 Activities
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HCT-116 91556 Activities
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MCF7 126967 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: 338.40 | Molecular Weight (Monoisotopic): 338.0950 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: 2.78 | CX LogP: 2.70 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.51 |
References
| 1. Hole AJ, Baumli S, Shao H, Shi S, Huang S, Pepper C, Fischer PM, Wang S, Endicott JA, Noble ME.. (2013) Comparative structural and functional studies of 4-(thiazol-5-yl)-2-(phenylamino)pyrimidine-5-carbonitrile CDK9 inhibitors suggest the basis for isotype selectivity., 56 (3): [PMID:23252711] [10.1021/jm301495v] |
| 2. Shao H, Foley DW, Huang S, Abbas AY, Lam F, Gershkovich P, Bradshaw TD, Pepper C, Fischer PM, Wang S.. (2021) Structure-based design of highly selective 2,4,5-trisubstituted pyrimidine CDK9 inhibitors as anti-cancer agents., 214 [PMID:33581551] [10.1016/j.ejmech.2021.113244] |
Source
Source(1):