ID: ALA561342
Chembl Id: CHEMBL561342
PubChem CID: 45268584
Max Phase: Preclinical
Molecular Formula: C27H43N3O5
Molecular Weight: 489.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#Cc1ccc(C(=O)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)cc1OCCCOC
Standard InChI: InChI=1S/C27H43N3O5/c1-7-9-13-29-26(32)20(5)16-24(31)23(28)18-30(19(3)4)27(33)22-12-11-21(8-2)25(17-22)35-15-10-14-34-6/h2,11-12,17,19-20,23-24,31H,7,9-10,13-16,18,28H2,1,3-6H3,(H,29,32)/t20-,23+,24+/m1/s1
Standard InChI Key: ODNZUSLIDNYDNQ-QDSKXPNFSA-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: 489.66 | Molecular Weight (Monoisotopic): 489.3203 | AlogP: 2.56 | #Rotatable Bonds: 16 |
| Polar Surface Area: 114.12 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.55 | CX LogP: 1.97 | CX LogD: 0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -0.72 |
| 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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