| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3735839
Max Phase: Preclinical
Molecular Formula: C34H33N7O2
Molecular Weight: 571.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C34H33N7O2/c1-3-9-31-36-32-22(2)18-26(34(43)35-29(21-42)25-10-5-4-6-11-25)19-30(32)41(31)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)33-37-39-40-38-33/h4-8,10-19,29,42H,3,9,20-21H2,1-2H3,(H,35,43)(H,37,38,39,40)/t29-/m0/s1
Standard InChI Key: VWNGTTNKRUNTFF-LJAQVGFWSA-N
Associated Targets(Human)
Type-1 angiotensin II receptor 5176 Activities
Associated Targets(non-human)
Angiotensin II type 1a (AT-1a) receptor 1700 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 571.69 | Molecular Weight (Monoisotopic): 571.2696 | AlogP: 5.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 121.61 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.22 | CX Basic pKa: 5.71 | CX LogP: 4.60 | CX LogD: 4.48 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.20 | Np Likeness Score: -1.26 |
References
| 1. Han XF, He X, Wang M, Xu D, Hao LP, Liang AH, Zhang J, Zhou ZM.. (2015) Discovery of novel, potent and low-toxicity angiotensin II receptor type 1 (AT1) blockers: Design, synthesis and biological evaluation of 6-substituted aminocarbonyl benzimidazoles with a chiral center., 103 [PMID:26397395] [10.1016/j.ejmech.2015.09.010] |
Source
Source(1):