| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA279951
Max Phase: Preclinical
Molecular Formula: C31H30N2O4
Molecular Weight: 494.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(C(=O)NCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C31H30N2O4/c1-2-3-11-25-18-19-28(29(34)32-20-22-9-5-4-6-10-22)30(35)33(25)21-23-14-16-24(17-15-23)26-12-7-8-13-27(26)31(36)37/h4-10,12-19H,2-3,11,20-21H2,1H3,(H,32,34)(H,36,37)
Standard InChI Key: QEBHDTJWPLDMNM-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin II receptor 1039 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: 494.59 | Molecular Weight (Monoisotopic): 494.2206 | AlogP: 5.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.40 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 2.30 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.76 |
References
| 1. Bantick JR, Beaton HG, Cooper SL, Hill S, Hirst SC, McInally T, Spencer J, Tinker AC, Willis PA. (1994) New non-peptide angiotensin II receptor antagonists. 1: structure - activity relationships of a series of a series of 2(1H)-pyridinones., 4 (1): [10.1016/S0960-894X(01)81133-1] |
Source
Source(1):