ID: ALA540250
Chembl Id: CHEMBL540250
PubChem CID: 42632137
Max Phase: Preclinical
Molecular Formula: C18H12O2S
Molecular Weight: 292.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1sc2ccccc2c1C#Cc1ccccc1
Standard InChI: InChI=1S/C18H12O2S/c1-20-18(19)17-15(12-11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)21-17/h2-10H,1H3
Standard InChI Key: NZGZBEXEBOTLDP-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: 292.36 | Molecular Weight (Monoisotopic): 292.0558 | AlogP: 4.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: -1.08 |
| 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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