ID: ALA1309232
Chembl Id: CHEMBL1309232
Cas Number: 1164529-74-1
PubChem CID: 1475337
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N2O4S
Molecular Weight: 415.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
Standard InChI: InChI=1S/C17H16Cl2N2O4S/c1-11-3-5-12(6-4-11)10-26(23,24)16(19)15(18)17(22)21-13-7-8-14(25-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
Standard InChI Key: WYMDXXSMQXLDSI-FOCLMDBBSA-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: 415.30 | Molecular Weight (Monoisotopic): 414.0208 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.73 | CX Basic pKa: 2.04 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.57 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
