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ID: ALA115933
Max Phase: Preclinical
Molecular Formula: C20H19N3O
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Representations
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
Associated Targets(Human)
CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 Activities)
A2780 (11979 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KCNH2 Tclin HERG (29587 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: 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: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 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] |
Source
Source(1):