| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281583
Max Phase: Preclinical
Molecular Formula: C29H32N8O2
Molecular Weight: 524.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2ccn(C(=O)N(CC)CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C29H32N8O2/c1-4-7-12-25-30-24-17-18-36(29(39)35(5-2)6-3)28(38)26(24)37(25)19-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-31-33-34-32-27/h8-11,13-18H,4-7,12,19H2,1-3H3,(H,31,32,33,34)
Standard InChI Key: UADAKUBGKZSBRB-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: 524.63 | Molecular Weight (Monoisotopic): 524.2648 | AlogP: 4.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.59 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.75 | CX LogP: 4.76 | CX LogD: 3.16 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -1.37 |
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):