| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2237877
Max Phase: Preclinical
Molecular Formula: C21H22N4O3S
Molecular Weight: 410.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nnc(S)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C21H22N4O3S/c1-2-3-8-18-23-24-21(29)25(18)13-14-9-11-15(12-10-14)22-19(26)16-6-4-5-7-17(16)20(27)28/h4-7,9-12H,2-3,8,13H2,1H3,(H,22,26)(H,24,29)(H,27,28)
Standard InChI Key: DXDDCYBPJRZRBG-UHFFFAOYSA-N
Associated Targets(non-human)
Angiotensin II type 1a (AT-1a) receptor 1700 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: 410.50 | Molecular Weight (Monoisotopic): 410.1413 | AlogP: 3.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.11 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.99 | CX Basic pKa: 2.13 | CX LogP: 3.67 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.66 |
References
| 1. Paliwal S, Pal M, Yadav D, Singh S, Yadav R. (2012) Ligand-based drug design studies using predictive pharmacophore model generation on 4H-1,2,4-triazoles as AT1 receptor antagonists, 21 (9): [10.1007/s00044-011-9756-4] |
Source
Source(1):