ID: ALA559427
Chembl Id: CHEMBL559427
PubChem CID: 42632241
Max Phase: Preclinical
Molecular Formula: C19H14O3S
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1sc2cc(OC)ccc2c1C#Cc1ccccc1
Standard InChI: InChI=1S/C19H14O3S/c1-21-14-9-11-15-16(10-8-13-6-4-3-5-7-13)18(19(20)22-2)23-17(15)12-14/h3-7,9,11-12H,1-2H3
Standard InChI Key: UQCCIUJZKLYVTG-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: 322.39 | Molecular Weight (Monoisotopic): 322.0664 | AlogP: 4.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -0.98 |
| 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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