ID: ALA3633262
Chembl Id: CHEMBL3633262
PubChem CID: 137028494
Max Phase: Preclinical
Molecular Formula: C16H14N2O2
Molecular Weight: 266.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(-c2nc3cc(C)ccc3c(=O)[nH]2)c1
Standard InChI: InChI=1S/C16H14N2O2/c1-10-6-7-13-14(8-10)17-15(18-16(13)19)11-4-3-5-12(9-11)20-2/h3-9H,1-2H3,(H,17,18,19)
Standard InChI Key: HATSLEUTTYJIOW-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 |
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| Molecular Weight: 266.30 | Molecular Weight (Monoisotopic): 266.1055 | AlogP: 2.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 3.96 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.08 |
| 1. Khadka DB, Tran GH, Shin S, Nguyen HT, Cao HT, Zhao C, Jin Y, Van HT, Chau MV, Kwon Y, Le TN, Cho WJ.. (2015) Substituted 2-arylquinazolinones: Design, synthesis, and evaluation of cytotoxicity and inhibition of topoisomerases., 103 [PMID:26334499] [10.1016/j.ejmech.2015.08.040] |
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