| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA143083
Max Phase: Preclinical
Molecular Formula: C27H32N2O4
Molecular Weight: 448.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC1=NC(C)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C27H32N2O4/c1-5-7-12-24-28-18(3)25(27(32)33-6-2)19(4)29(24)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(30)31/h8-11,13-16,19H,5-7,12,17H2,1-4H3,(H,30,31)
Standard InChI Key: XVEBEOQWNQXWIV-UHFFFAOYSA-N
Associated Targets(non-human)
Type-1B angiotensin II receptor 525 Activities
Oryctolagus cuniculus 11301 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 |
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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: 448.56 | Molecular Weight (Monoisotopic): 448.2362 | AlogP: 5.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 79.20 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 7.66 | CX LogP: 3.56 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -0.58 |
References
| 1. Atwal KS, Ahmed SZ, Bird JE, Delaney CL, Dickinson KE, Ferrara FN, Hedberg A, Miller AV, Moreland S, O'Reilly BC.. (1992) Dihydropyrimidine angiotensin II receptor antagonists., 35 (25): [PMID:1469703] [10.1021/jm00103a014] |
Source
Source(1):