ID: ALA510578
Chembl Id: CHEMBL510578
PubChem CID: 24971318
Max Phase: Preclinical
Molecular Formula: C15H14F2N4O2
Molecular Weight: 320.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC1CC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
Standard InChI: InChI=1S/C15H14F2N4O2/c16-9-2-1-3-10(17)12(9)14(22)20-11-7-19-21-13(11)15(23)18-6-8-4-5-8/h1-3,7-8H,4-6H2,(H,18,23)(H,19,21)(H,20,22)
Standard InChI Key: VZNOTQXWDLWJSQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 320.30 | Molecular Weight (Monoisotopic): 320.1085 | AlogP: 2.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.75 | CX Basic pKa: 0.01 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.76 |
| 1. Wyatt PG, Woodhead AJ, Berdini V, Boulstridge JA, Carr MG, Cross DM, Davis DJ, Devine LA, Early TR, Feltell RE, Lewis EJ, McMenamin RL, Navarro EF, O'Brien MA, O'Reilly M, Reule M, Saxty G, Seavers LC, Smith DM, Squires MS, Trewartha G, Walker MT, Woolford AJ.. (2008) Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a novel cyclin dependent kinase inhibitor using fragment-based X-ray crystallography and structure based drug design., 51 (16): [PMID:18656911] [10.1021/jm800382h] |
| 2. Hazlitt RA, Teitz T, Bonga JD, Fang J, Diao S, Iconaru L, Yang L, Goktug AN, Currier DG, Chen T, Rankovic Z, Min J, Zuo J.. (2018) Development of Second-Generation CDK2 Inhibitors for the Prevention of Cisplatin-Induced Hearing Loss., 61 (17): [PMID:30091915] [10.1021/acs.jmedchem.8b00669] |
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