| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA277662
Max Phase: Preclinical
Molecular Formula: C24H25NO4
Molecular Weight: 391.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1cc(=O)cc(OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C24H25NO4/c1-3-4-7-19-14-20(26)15-23(29-2)25(19)16-17-10-12-18(13-11-17)21-8-5-6-9-22(21)24(27)28/h5-6,8-15H,3-4,7,16H2,1-2H3,(H,27,28)
Standard InChI Key: KOHHDFCWUKSOOB-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: 391.47 | Molecular Weight (Monoisotopic): 391.1784 | AlogP: 4.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.53 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -0.26 |
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] |
| 2. 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):