| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA277234
Max Phase: Preclinical
Molecular Formula: C27H31N7O2
Molecular Weight: 485.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(C(=O)NCCN(C)C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C27H31N7O2/c1-4-7-22-16-21(27(36)28-14-15-33(2)3)17-25(35)34(22)18-19-10-12-20(13-11-19)23-8-5-6-9-24(23)26-29-31-32-30-26/h5-6,8-13,16-17H,4,7,14-15,18H2,1-3H3,(H,28,36)(H,29,30,31,32)
Standard InChI Key: CNTGLEQWESVGBY-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin II receptor 1039 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 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: 485.59 | Molecular Weight (Monoisotopic): 485.2539 | AlogP: 2.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 108.80 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.85 | CX Basic pKa: 8.51 | CX LogP: 1.74 | CX LogD: 1.79 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -1.21 |
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):