ID: ALA1455226
Chembl Id: CHEMBL1455226
PubChem CID: 1557339
Max Phase: Preclinical
Molecular Formula: C16H12N2O3S
Molecular Weight: 312.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1N1C(=O)/C(=C/c2ccco2)C(=O)NC1=S
Standard InChI: InChI=1S/C16H12N2O3S/c1-10-5-2-3-7-13(10)18-15(20)12(14(19)17-16(18)22)9-11-6-4-8-21-11/h2-9H,1H3,(H,17,19,22)/b12-9+
Standard InChI Key: BVLXBSJBJYWXAG-FMIVXFBMSA-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: 312.35 | Molecular Weight (Monoisotopic): 312.0569 | AlogP: 2.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.20 | CX Basic pKa: ┄ | CX LogP: 3.13 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.70 |
| 1. PubChem BioAssay data set, |
Source(1):
