ID: ALA1550672
Chembl Id: CHEMBL1550672
PubChem CID: 1341927
Max Phase: Preclinical
Molecular Formula: C18H14ClNO3S2
Molecular Weight: 391.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O
Standard InChI: InChI=1S/C18H14ClNO3S2/c1-23-14-8-12(7-13(19)16(14)21)9-15-17(22)20(18(24)25-15)10-11-5-3-2-4-6-11/h2-9,21H,10H2,1H3/b15-9+
Standard InChI Key: BTWRWRYLPHPOMS-OQLLNIDSSA-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: 391.90 | Molecular Weight (Monoisotopic): 391.0104 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.35 | CX Basic pKa: ┄ | CX LogP: 4.83 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.43 |
| 1. PubChem BioAssay data set, |
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