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SID90341412
ID: ALA1551767
Chembl Id: CHEMBL1551767
PubChem CID: 44828491
Max Phase: Preclinical
Molecular Formula: C15H12OS2
Molecular Weight: 272.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1/C(=C/c2ccsc2)CC/C1=C\c1cccs1
Standard InChI: InChI=1S/C15H12OS2/c16-15-12(8-11-5-7-17-10-11)3-4-13(15)9-14-2-1-6-18-14/h1-2,5-10H,3-4H2/b12-8+,13-9+
Standard InChI Key: VUWTUVROCROVLD-QHKWOANTSA-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: 272.39 | Molecular Weight (Monoisotopic): 272.0330 | AlogP: 4.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
