| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2283573
Max Phase: Preclinical
Molecular Formula: C26H31N3O6S
Molecular Weight: 513.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cc2c(C(=O)O)cnn2CCCC)cc1
Standard InChI: InChI=1S/C26H31N3O6S/c1-3-5-15-29-23(22(18-27-29)25(30)31)17-19-11-13-20(14-12-19)21-9-7-8-10-24(21)36(33,34)28-26(32)35-16-6-4-2/h7-14,18H,3-6,15-17H2,1-2H3,(H,28,32)(H,30,31)
Standard InChI Key: LQDAYIDUNOCDSW-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: 513.62 | Molecular Weight (Monoisotopic): 513.1934 | AlogP: 4.85 | #Rotatable Bonds: 12 |
| Polar Surface Area: 127.59 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.77 | CX Basic pKa: 1.25 | CX LogP: 5.26 | CX LogD: 1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -0.88 |
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):