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ID: ALA2079782
Max Phase: Preclinical
Molecular Formula: C28H29ClKN7O2
Molecular Weight: 532.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)c1c(Cl)nc(CCCC)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
Standard InChI: InChI=1S/C28H29ClN7O2.K/c1-3-5-14-24-30-26(29)25(28(37)38-17-6-4-2)36(24)18-19-10-9-13-22-20(19)15-16-35(22)23-12-8-7-11-21(23)27-31-33-34-32-27;/h7-13,15-16H,3-6,14,17-18H2,1-2H3;/q-1;+1
Standard InChI Key: HUNVWGARJLWYNQ-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: 532.05 | Molecular Weight (Monoisotopic): 531.2150 | AlogP: 6.01 | #Rotatable Bonds: 11 |
| 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: 7.51 | CX LogD: 6.25 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.17 | Np Likeness Score: -1.18 |
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):