ID: ALA1334123
Chembl Id: CHEMBL1334123
PubChem CID: 740464
Max Phase: Preclinical
Molecular Formula: C14H10N2O2S
Molecular Weight: 270.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2csc(-c3cccnc3)n2)cc1O
Standard InChI: InChI=1S/C14H10N2O2S/c17-12-4-3-9(6-13(12)18)11-8-19-14(16-11)10-2-1-5-15-7-10/h1-8,17-18H
Standard InChI Key: UKBQJLVXHXHRLL-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: 270.31 | Molecular Weight (Monoisotopic): 270.0463 | AlogP: 3.28 | #Rotatable Bonds: 2 |
| 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: 8.87 | CX Basic pKa: 3.99 | CX LogP: 2.87 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -1.09 |
| 1. PubChem BioAssay data set, |
Source(1):
