| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2059325
Max Phase: Preclinical
Molecular Formula: C26H26FNO5S
Molecular Weight: 483.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccc(F)cc2)cc1OC
Standard InChI: InChI=1S/C26H26FNO5S/c1-26(2)14-13-19-15-18(5-11-23(19)33-26)17-28(21-8-6-20(27)7-9-21)34(29,30)22-10-12-24(31-3)25(16-22)32-4/h5-16H,17H2,1-4H3
Standard InChI Key: GZWRTCOAKLRDIH-UHFFFAOYSA-N
Associated Targets(Human)
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 820 Activities
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: 483.56 | Molecular Weight (Monoisotopic): 483.1516 | AlogP: 5.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.46 |
References
| 1. Mun J, Jabbar AA, Devi NS, Liu Y, Van Meir EG, Goodman MM.. (2012) Structure-activity relationship of 2,2-dimethyl-2H-chromene based arylsulfonamide analogs of 3,4-dimethoxy-N-[(2,2-dimethyl-2H-chromen-6-yl)methyl]-N-phenylbenzenesulfonamide, a novel small molecule hypoxia inducible factor-1 (HIF-1) pathway inhibitor and anti-cancer agent., 20 (14): [PMID:22682301] [10.1016/j.bmc.2012.04.064] |
Source
Source(1):