ID: ALA551953
Chembl Id: CHEMBL551953
PubChem CID: 42632131
Max Phase: Preclinical
Molecular Formula: C17H10O2S
Molecular Weight: 278.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc(-c2ccccc2)cc2c1sc1ccccc12
Standard InChI: InChI=1S/C17H10O2S/c18-17-16-13(12-8-4-5-9-15(12)20-16)10-14(19-17)11-6-2-1-3-7-11/h1-10H
Standard InChI Key: LUXKMRSSSFAGEK-UHFFFAOYSA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 278.33 | Molecular Weight (Monoisotopic): 278.0402 | AlogP: 4.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.21 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -0.42 |
| 1. Queiroz MJ, Calhelha RC, Vale-Silva LA, Pinto E, São-José Nascimento M.. (2009) Synthesis of novel 3-(aryl)benzothieno[2,3-c]pyran-1-ones from Sonogashira products and intramolecular cyclization: Antitumoral activity evaluation., 44 (5): [PMID:19070942] [10.1016/j.ejmech.2008.11.002] |
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