| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1790055
Max Phase: Preclinical
Molecular Formula: C24H23ClLiN7O
Molecular Weight: 461.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1.[Li+]
Standard InChI: InChI=1S/C24H23ClN7O.Li/c1-2-3-11-22-26-23(25)21(15-33)32(22)14-16-7-6-10-19-17(16)12-13-31(19)20-9-5-4-8-18(20)24-27-29-30-28-24;/h4-10,12-13H,2-3,11,14-15H2,1H3,(H,27,28,29,30);/q-1;+1
Standard InChI Key: PMPLLRMNHUDSPZ-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin II receptor 1039 Activities
Associated Targets(non-human)
Type-1B angiotensin II receptor 525 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: 461.96 | Molecular Weight (Monoisotopic): 461.1731 | AlogP: 4.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.44 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.84 | CX Basic pKa: 3.85 | CX LogP: 5.35 | CX LogD: 4.17 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.12 |
References
| 1. Poss MA, Gu Z, Ryono DE, Reid JA, Sieber-McMaster E, Spitzmiller ER, Dejneka T, Dickinson KE, Williams SB, Moreland S, Delaney CL, Bird J, Waldron TL, Schaeffer TR, Hedberg S, Petrillo EW. (1994) 1,4-substituted indoles: a potent and selective class of angiostensin II receptor antagonists, 4 (1): [10.1016/S0960-894X(01)81137-9] |
Source
Source(1):