ID: ALA564448
Chembl Id: CHEMBL564448
PubChem CID: 45267708
Max Phase: Preclinical
Molecular Formula: C26H44N4O6
Molecular Weight: 508.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCNC(=O)OC)c1)C(C)C
Standard InChI: InChI=1S/C26H44N4O6/c1-7-8-12-28-24(32)18(4)14-22(31)21(27)16-30(17(2)3)25(33)20-9-10-23(35-5)19(15-20)11-13-29-26(34)36-6/h9-10,15,17-18,21-22,31H,7-8,11-14,16,27H2,1-6H3,(H,28,32)(H,29,34)/t18-,21+,22+/m1/s1
Standard InChI Key: ZSZRPUJYXHTOID-COPCDDAFSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 508.66 | Molecular Weight (Monoisotopic): 508.3261 | AlogP: 2.08 | #Rotatable Bonds: 15 |
| Polar Surface Area: 143.22 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.55 | CX LogP: 1.66 | CX LogD: 0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: -0.58 |
| 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] |
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