| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2234570
Max Phase: Preclinical
Molecular Formula: C32H37N7O2
Molecular Weight: 551.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nn(CC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C32H37N7O2/c1-2-3-8-29-35-39(20-28(40)32-16-22-13-23(17-32)15-24(14-22)18-32)31(41)38(29)19-21-9-11-25(12-10-21)26-6-4-5-7-27(26)30-33-36-37-34-30/h4-7,9-12,22-24H,2-3,8,13-20H2,1H3,(H,33,34,36,37)
Standard InChI Key: KSYXTMPKBPJYGK-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: 551.70 | Molecular Weight (Monoisotopic): 551.3009 | AlogP: 5.07 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.35 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.85 | CX Basic pKa: | CX LogP: 7.96 | CX LogD: 6.70 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: -1.02 |
References
| 1. Parate A, Chaturvedi SC. (2012) Predicting 3H-1,2,4-triazolinones as angiotensin II receptor antagonists: 2D and 3D QSAR by kNN-molecular field analysis approach, 21 (7): [10.1007/s00044-011-9622-4] |
Source
Source(1):