| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3786570
Max Phase: Preclinical
Molecular Formula: C23H21ClN4O3
Molecular Weight: 436.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Standard InChI: InChI=1S/C23H21ClN4O3/c1-2-3-8-20-25-21(24)19(14-29)28(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-26-23(30)31-27-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,26,27,30)
Standard InChI Key: RUSZIOHXCKMEFD-UHFFFAOYSA-N
Associated Targets(non-human)
Type-1A angiotensin II receptor 520 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: 436.90 | Molecular Weight (Monoisotopic): 436.1302 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.78 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.91 | CX Basic pKa: 2.83 | CX LogP: 5.31 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.97 |
References
| 1. Bao X, Zhu W, Zhang R, Wen C, Wang L, Yan Y, Tang H, Chen Z.. (2016) Synthesis and evaluation of novel angiotensin II receptor 1 antagonists as anti-hypertension drugs., 24 (9): [PMID:27004954] [10.1016/j.bmc.2016.03.028] |
Source
Source(1):