ID: ALA178861
Chembl Id: CHEMBL178861
PubChem CID: 9920796
Max Phase: Preclinical
Molecular Formula: C11H5NO2S
Molecular Weight: 215.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2cnccc2C(=O)c2sccc21
Standard InChI: InChI=1S/C11H5NO2S/c13-9-7-2-4-15-11(7)10(14)6-1-3-12-5-8(6)9/h1-5H
Standard InChI Key: NVFPQXJNYQVOQJ-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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| Molecular Weight: 215.23 | Molecular Weight (Monoisotopic): 215.0041 | AlogP: 1.92 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 47.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.79 | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.58 | Np Likeness Score: -0.17 |
| 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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