| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425239
Max Phase: Preclinical
Molecular Formula: C28H25F3N8O4S
Molecular Weight: 626.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)n2cnnn2)cc1
Standard InChI: InChI=1S/C28H25F3N8O4S/c1-2-3-12-25-33-39(23-10-6-5-9-22(23)28(29,30)31)27(41)37(25)17-19-13-15-20(16-14-19)21-8-4-7-11-24(21)44(42,43)34-26(40)38-18-32-35-36-38/h4-11,13-16,18H,2-3,12,17H2,1H3,(H,34,40)
Standard InChI Key: OKMFBBITYXHUCR-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: 626.62 | Molecular Weight (Monoisotopic): 626.1672 | AlogP: 4.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 146.66 | Molecular Species: ACID | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.95 | CX Basic pKa: | CX LogP: 5.22 | CX LogD: 4.28 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.24 | Np Likeness Score: -1.47 |
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):