ID: ALA3197908
Chembl Id: CHEMBL3197908
PubChem CID: 9594974
Max Phase: Preclinical
Molecular Formula: C18H16FN3O
Molecular Weight: 309.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1
Standard InChI: InChI=1S/C18H16FN3O/c1-12-9-18(16-10-15(23-2)7-8-17(16)21-12)22-20-11-13-3-5-14(19)6-4-13/h3-11H,1-2H3,(H,21,22)/b20-11+
Standard InChI Key: FCIINDKJSDJDMO-RGVLZGJSSA-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: 309.34 | Molecular Weight (Monoisotopic): 309.1277 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.42 | CX LogP: 4.07 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
| 2. Hussein B, Ikhmais B, Kadirvel M, Magwaza RN, Halbert G, Bryce RA, Stratford IJ, Freeman S.. (2019) Discovery of potent 4-aminoquinoline hydrazone inhibitors of NRH:quinoneoxidoreductase-2 (NQO2)., 182 [PMID:31514018] [10.1016/j.ejmech.2019.111649] |
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