| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524048
Max Phase: Preclinical
Molecular Formula: C24H18Br2ClLi2N7O2
Molecular Weight: 633.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1c(Br)c(Br)n2-c1ccccc1-c1nn[n-]n1.[Li+].[Li+]
Standard InChI: InChI=1S/C24H20Br2ClN7O2.2Li/c1-2-3-11-17-28-22(27)20(24(35)36)33(17)12-13-7-6-10-16-18(13)19(25)21(26)34(16)15-9-5-4-8-14(15)23-29-31-32-30-23;;/h4-10H,2-3,11-12H2,1H3,(H2,29,30,31,32,35,36);;/q;2*+1/p-2
Standard InChI Key: IJWHBUQAYDGYBP-UHFFFAOYSA-L
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 |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 633.73 | Molecular Weight (Monoisotopic): 630.9734 | AlogP: 6.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.51 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 2.02 | CX LogP: 6.59 | CX LogD: 2.22 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.00 |
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):