| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2283572
Max Phase: Preclinical
Molecular Formula: C28H29N3O4S
Molecular Weight: 503.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccccc2)cc1
Standard InChI: InChI=1S/C28H29N3O4S/c1-3-4-18-31-25(27(28(32)33)20(2)29-31)19-21-14-16-22(17-15-21)24-12-8-9-13-26(24)36(34,35)30-23-10-6-5-7-11-23/h5-17,30H,3-4,18-19H2,1-2H3,(H,32,33)
Standard InChI Key: UMZJPBPEFGZEKF-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: 503.62 | Molecular Weight (Monoisotopic): 503.1879 | AlogP: 5.75 | #Rotatable Bonds: 10 |
| 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: 1.96 | CX Basic pKa: 3.35 | CX LogP: 4.98 | CX LogD: 1.85 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.12 |
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):