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ID: ALA4174979
Max Phase: Preclinical
Molecular Formula: C13H10O3S
Molecular Weight: 246.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc([S@+]([O-])C2=CC(=O)C=CC2=O)cc1
Standard InChI: InChI=1S/C13H10O3S/c1-9-2-5-11(6-3-9)17(16)13-8-10(14)4-7-12(13)15/h2-8H,1H3/t17-/m0/s1
Standard InChI Key: QNGGYUIDBHXGGO-KRWDZBQOSA-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: 246.29 | Molecular Weight (Monoisotopic): 246.0351 | AlogP: 1.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.20 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: 0.34 |
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):