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ID: ALA4164325
Max Phase: Preclinical
Molecular Formula: C15H14O4S
Molecular Weight: 290.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)C(C)=C([S+]([O-])c2ccc(C)cc2)C1=O
Standard InChI: InChI=1S/C15H14O4S/c1-9-4-6-11(7-5-9)20(18)15-10(2)12(16)8-13(19-3)14(15)17/h4-8H,1-3H3
Standard InChI Key: HAZFTLRTHNUICW-UHFFFAOYSA-N
Associated Targets(Human)
Mahlavu 271 Activities
Hep 3B2 2332 Activities
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Huh-7 12904 Activities
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SNU-475 119 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 290.34 | Molecular Weight (Monoisotopic): 290.0613 | AlogP: 2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: 0.71 |
References
| 1. Kahraman DC, Hanquet G, Jeanmart L, Lanners S, Šramel P, Boháč A, Cetin-Atalay R.. (2017) Quinoides and VEGFR2 TKIs influence the fate of hepatocellular carcinoma and its cancer stem cells., 8 (1): [PMID:30108693] [10.1039/C6MD00392C] |
Source
Source(1):