| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2059443
Max Phase: Preclinical
Molecular Formula: C24H21F2NO3S
Molecular Weight: 441.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2cc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2O1
Standard InChI: InChI=1S/C24H21F2NO3S/c1-24(2)14-13-18-15-17(3-12-23(18)30-24)16-27(21-8-4-19(25)5-9-21)31(28,29)22-10-6-20(26)7-11-22/h3-15H,16H2,1-2H3
Standard InChI Key: KLVJIGUKADABIL-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: 441.50 | Molecular Weight (Monoisotopic): 441.1210 | AlogP: 5.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.45 |
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):