ID: ALA1610783
Chembl Id: CHEMBL1610783
PubChem CID: 3236025
Max Phase: Preclinical
Molecular Formula: C13H10N2O3S
Molecular Weight: 274.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2sc(NC(=O)c3ccco3)nc2c1
Standard InChI: InChI=1S/C13H10N2O3S/c1-17-8-4-5-11-9(7-8)14-13(19-11)15-12(16)10-3-2-6-18-10/h2-7H,1H3,(H,14,15,16)
Standard InChI Key: KMBPYEJKBMDCKV-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: 274.30 | Molecular Weight (Monoisotopic): 274.0412 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.98 | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -2.47 |
| 1. PubChem BioAssay data set, |
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