ID: ALA2006503
Chembl Id: CHEMBL2006503
PubChem CID: 11834461
Max Phase: Preclinical
Molecular Formula: C21H15ClN2O3S2
Molecular Weight: 442.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Cl)cc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
Standard InChI: InChI=1S/C21H15ClN2O3S2/c1-13-8-9-14(22)11-17(13)23-19-12-18(15-5-2-3-6-16(15)21(19)25)24-29(26,27)20-7-4-10-28-20/h2-12,23H,1H3/b24-18+
Standard InChI Key: BGOWMRGDUSUEFJ-HKOYGPOVSA-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: 442.95 | Molecular Weight (Monoisotopic): 442.0213 | AlogP: 5.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.41 | CX Basic pKa: ┄ | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.52 |
| 1. PubChem BioAssay data set, |
Source(1):
