ID: ALA562214
Chembl Id: CHEMBL562214
PubChem CID: 42632135
Max Phase: Preclinical
Molecular Formula: C18H12O3S
Molecular Weight: 308.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)sc1c(=O)oc(-c3ccccc3)cc12
Standard InChI: InChI=1S/C18H12O3S/c1-20-12-7-8-13-14-10-15(11-5-3-2-4-6-11)21-18(19)17(14)22-16(13)9-12/h2-10H,1H3
Standard InChI Key: LIDSOAHJEUKIPU-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: 308.36 | Molecular Weight (Monoisotopic): 308.0507 | AlogP: 4.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -0.37 |
| 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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