ID: ALA1716479
Chembl Id: CHEMBL1716479
PubChem CID: 233068
Max Phase: Preclinical
Molecular Formula: C10H5Cl2NO2S
Molecular Weight: 274.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)C(=Cc2ccc(Cl)cc2Cl)S1
Standard InChI: InChI=1S/C10H5Cl2NO2S/c11-6-2-1-5(7(12)4-6)3-8-9(14)13-10(15)16-8/h1-4H,(H,13,14,15)
Standard InChI Key: XUOVOGTZQNQWFV-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: 274.13 | Molecular Weight (Monoisotopic): 272.9418 | AlogP: 3.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.17 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.40 | CX Basic pKa: ┄ | CX LogP: 3.06 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -1.80 |
| 1. PubChem BioAssay data set, |
Source(1):
