| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2283575
Max Phase: Preclinical
Molecular Formula: C29H30N4O3S
Molecular Weight: 514.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1nc(C2CC2)c(C(N)=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccccc2)cc1
Standard InChI: InChI=1S/C29H30N4O3S/c1-2-18-33-25(27(29(30)34)28(31-33)22-16-17-22)19-20-12-14-21(15-13-20)24-10-6-7-11-26(24)37(35,36)32-23-8-4-3-5-9-23/h3-15,22,32H,2,16-19H2,1H3,(H2,30,34)
Standard InChI Key: WCEPCZCCNOFLMS-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: 514.65 | Molecular Weight (Monoisotopic): 514.2039 | AlogP: 5.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 107.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.61 | CX Basic pKa: 2.21 | CX LogP: 5.03 | CX LogD: 4.85 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -1.13 |
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):