ID: ALA540761
Chembl Id: CHEMBL540761
PubChem CID: 42632244
Max Phase: Preclinical
Molecular Formula: C18H11IO3S
Molecular Weight: 434.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2oc(=O)c3sc4ccccc4c3c2I)cc1
Standard InChI: InChI=1S/C18H11IO3S/c1-21-11-8-6-10(7-9-11)16-15(19)14-12-4-2-3-5-13(12)23-17(14)18(20)22-16/h2-9H,1H3
Standard InChI Key: ORPMMRQFMDDEEY-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: 434.25 | Molecular Weight (Monoisotopic): 433.9474 | AlogP: 5.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.40 | Np Likeness Score: -0.58 |
| 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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