| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174446
Max Phase: Preclinical
Molecular Formula: C14H12O4S
Molecular Weight: 276.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)C([S@@+]([O-])c2ccc(C)cc2)=CC1=O
Standard InChI: InChI=1S/C14H12O4S/c1-9-3-5-10(6-4-9)19(17)14-8-11(15)13(18-2)7-12(14)16/h3-8H,1-2H3/t19-/m0/s1
Standard InChI Key: HSBGWPZAHKXBCW-IBGZPJMESA-N
Associated Targets(Human)
Mahlavu 271 Activities
Hep 3B2 2332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Huh-7 12904 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SNU-475 119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 276.31 | Molecular Weight (Monoisotopic): 276.0456 | AlogP: 1.67 | #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: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: 0.51 |
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):