| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281651
Max Phase: Preclinical
Molecular Formula: C34H39N9O3
Molecular Weight: 621.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2ccn(C(=O)N3CCCC3C(=O)N(CC)CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C34H39N9O3/c1-4-7-14-29-35-27-19-21-42(34(46)41-20-10-13-28(41)32(44)40(5-2)6-3)33(45)30(27)43(29)22-23-15-17-24(18-16-23)25-11-8-9-12-26(25)31-36-38-39-37-31/h8-9,11-12,15-19,21,28H,4-7,10,13-14,20,22H2,1-3H3,(H,36,37,38,39)
Standard InChI Key: AHDGRHLDNRNODR-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: 621.75 | Molecular Weight (Monoisotopic): 621.3176 | AlogP: 4.74 | #Rotatable Bonds: 10 |
| Polar Surface Area: 134.90 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.75 | CX LogP: 4.50 | CX LogD: 2.90 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.24 | Np Likeness Score: -1.32 |
References
| 1. Sharma MC, Kohli DV. (2013) A comprehensive structureactivity analysis 2,3,5-trisubstituted 4,5-dihydro-4-oxo-3H-imidazo [4,5-c] pyridine derivatives as angiotensin II receptor antagonists: using 2D- and 3D-QSAR approach, 22 (2): [10.1007/s00044-012-0040-z] |
Source
Source(1):