| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2237612
Max Phase: Preclinical
Molecular Formula: C29H31N9O2
Molecular Weight: 537.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nnc(NCc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C29H31N9O2/c1-3-4-9-26-32-35-29(30-18-20-12-16-23(40-2)17-13-20)38(26)19-21-10-14-22(15-11-21)31-28(39)25-8-6-5-7-24(25)27-33-36-37-34-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,35)(H,31,39)(H,33,34,36,37)
Standard InChI Key: GDVVTVVKMMNPOZ-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: 537.63 | Molecular Weight (Monoisotopic): 537.2601 | AlogP: 4.72 | #Rotatable Bonds: 12 |
| Polar Surface Area: 135.53 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.13 | CX Basic pKa: 3.27 | CX LogP: 4.36 | CX LogD: 3.05 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -1.63 |
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):