| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2059576
Max Phase: Preclinical
Molecular Formula: C21H25NO3S
Molecular Weight: 371.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C21H25NO3S/c1-16(2)22(26(23,24)19-8-6-5-7-9-19)15-17-10-11-20-18(14-17)12-13-21(3,4)25-20/h5-14,16H,15H2,1-4H3
Standard InChI Key: UBZGWEAIHGEZIL-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: 371.50 | Molecular Weight (Monoisotopic): 371.1555 | AlogP: 4.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -0.03 |
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):