ID: ALA115933
Chembl Id: CHEMBL115933
Cas Number: 326822-52-0
PubChem CID: 5331003
Max Phase: Preclinical
Molecular Formula: C20H19N3O
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CC2)[nH]n1
Standard InChI: InChI=1S/C20H19N3O/c24-20(21-19-13-18(22-23-19)17-10-11-17)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,13,17H,10-12H2,(H2,21,22,23,24)
Standard InChI Key: FQJFTSMSJXOYME-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: 317.39 | Molecular Weight (Monoisotopic): 317.1528 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.31 | CX Basic pKa: 2.00 | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.19 |
| 1. Pevarello P, Brasca MG, Amici R, Orsini P, Traquandi G, Corti L, Piutti C, Sansonna P, Villa M, Pierce BS, Pulici M, Giordano P, Martina K, Fritzen EL, Nugent RA, Casale E, Cameron A, Ciomei M, Roletto F, Isacchi A, Fogliatto G, Pesenti E, Pastori W, Marsiglio A, Leach KL, Clare PM, Fiorentini F, Varasi M, Vulpetti A, Warpehoski MA.. (2004) 3-Aminopyrazole inhibitors of CDK2/cyclin A as antitumor agents. 1. Lead finding., 47 (13): [PMID:15189033] [10.1021/jm031145u] |
| 2. Mascarenhas NM, Ghoshal N.. (2008) An efficient tool for identifying inhibitors based on 3D-QSAR and docking using feature-shape pharmacophore of biologically active conformation--a case study with CDK2/cyclinA., 43 (12): [PMID:18037537] [10.1016/j.ejmech.2007.10.016] |
| 3. Subbaiah MAM, Meanwell NA.. (2021) Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design., 64 (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215] |
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