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ID: ALA2021416
Max Phase: Preclinical
Molecular Formula: C26H25ClKN7O2
Molecular Weight: 503.99
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): BMS-181688
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)OCC)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
Standard InChI: InChI=1S/C26H25ClN7O2.K/c1-3-5-13-22-28-24(27)23(26(35)36-4-2)34(22)16-17-9-8-12-20-18(17)14-15-33(20)21-11-7-6-10-19(21)25-29-31-32-30-25;/h6-12,14-15H,3-5,13,16H2,1-2H3;/q-1;+1
Standard InChI Key: ZAGYHJYDLBVEMP-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin II receptor 1039 Activities
Associated Targets(non-human)
Type-1B angiotensin II receptor 525 Activities
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Rattus norvegicus 775804 Activities
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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: 503.99 | Molecular Weight (Monoisotopic): 503.1837 | AlogP: 5.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.51 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.84 | CX Basic pKa: 2.22 | CX LogP: 6.60 | CX LogD: 5.34 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.27 |
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):