| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA550673
Max Phase: Preclinical
Molecular Formula: C25H42BrN3O5
Molecular Weight: 544.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(Br)c(OCCCOC)c1)C(C)C
Standard InChI: InChI=1S/C25H42BrN3O5/c1-6-7-11-28-24(31)18(4)14-22(30)21(27)16-29(17(2)3)25(32)19-9-10-20(26)23(15-19)34-13-8-12-33-5/h9-10,15,17-18,21-22,30H,6-8,11-14,16,27H2,1-5H3,(H,28,31)/t18-,21+,22+/m1/s1
Standard InChI Key: FLYYEPGUPIYISO-COPCDDAFSA-N
Associated Targets(Human)
Renin 5251 Activities
Associated Targets(non-human)
Renin 103 Activities
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Cathepsin D 510 Activities
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Renin 163 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: 544.53 | Molecular Weight (Monoisotopic): 543.2308 | AlogP: 3.35 | #Rotatable Bonds: 16 |
| Polar Surface Area: 114.12 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.55 | CX LogP: 2.59 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -0.71 |
References
| 1. Yamaguchi Y, Menear K, Cohen NC, Mah R, Cumin F, Schnell C, Wood JM, Maibaum J.. (2009) The P1N-isopropyl motif bearing hydroxyethylene dipeptide isostere analogues of aliskiren are in vitro potent inhibitors of the human aspartyl protease renin., 19 (16): [PMID:19615901] [10.1016/j.bmcl.2009.05.128] |
Source
Source(1):