ID: ALA178860
Chembl Id: CHEMBL178860
Cas Number: 760203-59-6
PubChem CID: 44389342
Max Phase: Preclinical
Molecular Formula: C13H7NO3
Molecular Weight: 225.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2ccncc2C(=O)c2c(O)cccc21
Standard InChI: InChI=1S/C13H7NO3/c15-10-3-1-2-8-11(10)13(17)9-6-14-5-4-7(9)12(8)16/h1-6,15H
Standard InChI Key: WTPYJUMKMMHBPM-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: 225.20 | Molecular Weight (Monoisotopic): 225.0426 | AlogP: 1.56 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 67.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.20 | CX Basic pKa: 1.99 | CX LogP: 2.05 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: 0.77 |
| 1. Koyama J, Morita I, Kobayashi N, Osakai T, Usuki Y, Taniguchi M.. (2005) Structure-activity relations of azafluorenone and azaanthraquinone as antimicrobial compounds., 15 (4): [PMID:15686916] [10.1016/j.bmcl.2004.12.059] |
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