| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2283472
Max Phase: Preclinical
Molecular Formula: C24H26F3N3O4S
Molecular Weight: 509.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C24H26F3N3O4S/c1-4-13-30-20(21(23(31)32)22(28-30)15(2)3)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)29-35(33,34)24(25,26)27/h5-12,15,29H,4,13-14H2,1-3H3,(H,31,32)
Standard InChI Key: BARKOWFBIDDPTB-UHFFFAOYSA-N
Associated Targets(non-human)
Angiotensin II receptor (AT-1) type-1 1480 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: 509.55 | Molecular Weight (Monoisotopic): 509.1596 | AlogP: 5.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 101.29 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.90 | CX Basic pKa: 1.83 | CX LogP: 5.78 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.79 |
References
| 1. Sharma MC, Kohli DV. (2013) Comprehensive structureactivity relationship analysis of substituted 5-(biphenyl-4-ylmethyl) pyrazoles derivatives as AT1 selective angiotensin II receptor antagonists: 2D and kNNMFA QSAR approach, 22 (5): [10.1007/s00044-012-0206-8] |
Source
Source(1):