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ID: ALA359761
Max Phase: Preclinical
Molecular Formula: C18H18BrN5O
Molecular Weight: 400.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccccn3)ncc12
Standard InChI: InChI=1S/C18H18BrN5O/c1-11-13-10-21-18(22-14-8-4-5-9-20-14)23-16(13)24(17(25)15(11)19)12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,20,21,22,23)
Standard InChI Key: QZDZRDATWGQUSE-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 4/cyclin D 168 Activities
Cyclin-dependent kinase 2/cyclin A 2220 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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CDK2/Cyclin A2 2260 Activities
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Fibroblast growth factor receptor 331 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: 400.28 | Molecular Weight (Monoisotopic): 399.0695 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 3.03 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.13 |
References
| 1. Toogood PL, Harvey PJ, Repine JT, Sheehan DJ, VanderWel SN, Zhou H, Keller PR, McNamara DJ, Sherry D, Zhu T, Brodfuehrer J, Choi C, Barvian MR, Fry DW.. (2005) Discovery of a potent and selective inhibitor of cyclin-dependent kinase 4/6., 48 (7): [PMID:15801831] [10.1021/jm049354h] |
| 2. (2003) 2-(Pyridin-2-ylamino)-pyrido[2,3-d]pyrimidin-7-ones, |
Source
Source(2):