| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425138
Max Phase: Preclinical
Molecular Formula: C38H40ClN5O5S
Molecular Weight: 714.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)Nc1ccc(C)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
Standard InChI: InChI=1S/C38H40ClN5O5S/c1-4-6-16-35-41-44(33-24-29(23-18-26(33)3)40-36(45)17-7-5-2)38(47)43(35)25-27-19-21-28(22-20-27)30-12-9-11-15-34(30)50(48,49)42-37(46)31-13-8-10-14-32(31)39/h8-15,18-24H,4-7,16-17,25H2,1-3H3,(H,40,45)(H,42,46)
Standard InChI Key: RINFMAFDHJWULG-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: 714.29 | Molecular Weight (Monoisotopic): 713.2439 | AlogP: 7.30 | #Rotatable Bonds: 14 |
| Polar Surface Area: 132.16 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.21 | CX Basic pKa: | CX LogP: 8.90 | CX LogD: 7.96 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.12 | Np Likeness Score: -1.40 |
References
| 1. Sharma MC, Sharma S, Sharma P, Kumar A, Bhadoriya KS. (2013) Comparative QSAR and pharmacophore analysis for a series of 2,4-dihydro-3H-1,2,4-triazol-3-ones derivatives as angiotensin II AT1 receptor antagonists, [10.1007/s00044-013-0831-x] |
Source
Source(1):