| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA22828
Max Phase: Preclinical
Molecular Formula: C24H23NO5
Molecular Weight: 405.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C24H23NO5/c1-2-3-6-18-13-14-21(24(29)30)22(26)25(18)15-16-9-11-17(12-10-16)19-7-4-5-8-20(19)23(27)28/h4-5,7-14H,2-3,6,15H2,1H3,(H,27,28)(H,29,30)
Standard InChI Key: NVEKGJOISJDKBU-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: 405.45 | Molecular Weight (Monoisotopic): 405.1576 | AlogP: 4.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.60 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 4.47 | CX LogD: -1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -0.43 |
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):