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ID: ALA2079769
Max Phase: Preclinical
Molecular Formula: C32H35ClKN7O4
Molecular Weight: 618.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)OC(OC(=O)C(C)C)C(C)C)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[K+]
Standard InChI: InChI=1S/C32H35ClN7O4.K/c1-6-7-15-26-34-28(33)27(31(42)44-32(20(4)5)43-30(41)19(2)3)40(26)18-21-11-10-14-24-22(21)16-17-39(24)25-13-9-8-12-23(25)29-35-37-38-36-29;/h8-14,16-17,19-20,32H,6-7,15,18H2,1-5H3;/q-1;+1
Standard InChI Key: XLRYFYJKADIESV-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: 618.14 | Molecular Weight (Monoisotopic): 617.2517 | AlogP: 6.39 | #Rotatable Bonds: 12 |
| Polar Surface Area: 129.81 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.84 | CX Basic pKa: 2.19 | CX LogP: 8.58 | CX LogD: 7.31 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.13 | Np Likeness Score: -0.82 |
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):