| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA550412
Max Phase: Preclinical
Molecular Formula: C26H47N3O5
Molecular Weight: 481.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Standard InChI: InChI=1S/C26H47N3O5/c1-7-8-12-28-26(31)20(4)15-23(30)22(27)18-29(19(2)3)17-21-10-11-24(33-6)25(16-21)34-14-9-13-32-5/h10-11,16,19-20,22-23,30H,7-9,12-15,17-18,27H2,1-6H3,(H,28,31)/t20-,22+,23+/m1/s1
Standard InChI Key: SZRCOQGNTQABOL-PUHATCMVSA-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: 481.68 | Molecular Weight (Monoisotopic): 481.3516 | AlogP: 2.95 | #Rotatable Bonds: 18 |
| Polar Surface Area: 106.28 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.90 | CX LogP: 2.31 | CX LogD: 0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -0.51 |
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):