| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3736336
Max Phase: Preclinical
Molecular Formula: C34H33N3O4
Molecular Weight: 547.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C34H33N3O4/c1-3-9-31-36-32-22(2)18-26(33(39)35-29(21-38)25-10-5-4-6-11-25)19-30(32)37(31)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)34(40)41/h4-8,10-19,29,38H,3,9,20-21H2,1-2H3,(H,35,39)(H,40,41)/t29-/m0/s1
Standard InChI Key: GOEQGNQJUPULCM-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 |
|---|
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: 547.66 | Molecular Weight (Monoisotopic): 547.2471 | AlogP: 6.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 104.45 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 5.70 | CX LogP: 4.89 | CX LogD: 3.42 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: -0.96 |
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):