| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA278356
Max Phase: Preclinical
Molecular Formula: C28H30N2O5
Molecular Weight: 474.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(C(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C28H30N2O5/c1-2-3-6-22-13-14-25(26(31)29-15-17-35-18-16-29)27(32)30(22)19-20-9-11-21(12-10-20)23-7-4-5-8-24(23)28(33)34/h4-5,7-14H,2-3,6,15-19H2,1H3,(H,33,34)
Standard InChI Key: KYUOSLGZJUXLCI-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: 474.56 | Molecular Weight (Monoisotopic): 474.2155 | AlogP: 4.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.84 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 0.58 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.53 | Np Likeness Score: -0.89 |
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):