ID: ALA1327880
Chembl Id: CHEMBL1327880
PubChem CID: 849427
Max Phase: Preclinical
Molecular Formula: C8H6N2O2S
Molecular Weight: 194.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(O)c(-c2cnns2)c1
Standard InChI: InChI=1S/C8H6N2O2S/c11-5-1-2-7(12)6(3-5)8-4-9-10-13-8/h1-4,11-12H
Standard InChI Key: ODTYTJZJKQJDIR-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: 194.22 | Molecular Weight (Monoisotopic): 194.0150 | AlogP: 1.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.82 | CX Basic pKa: 0.11 | CX LogP: 1.60 | CX LogD: 1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.68 | Np Likeness Score: -0.24 |
| 1. PubChem BioAssay data set, |
Source(1):
