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SID17507153
ID: ALA1599544
Chembl Id: CHEMBL1599544
PubChem CID: 5342241
Max Phase: Preclinical
Molecular Formula: C18H15ClO2S
Molecular Weight: 330.84
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H15ClO2S/c19-15-6-4-14(5-7-15)18(20)10-3-13-1-8-16(9-2-13)21-17-11-22-12-17/h1-10,17H,11-12H2/b10-3+
Standard InChI Key: YKEBZPOIBZBTTI-XCVCLJGOSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 330.84 | Molecular Weight (Monoisotopic): 330.0481 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.36 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
