ID: ALA557064
Chembl Id: CHEMBL557064
PubChem CID: 45272903
Max Phase: Preclinical
Molecular Formula: C27H45N3O5
Molecular Weight: 491.67
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(/C=C/CCOC)c1)C(C)C
Standard InChI: InChI=1S/C27H45N3O5/c1-7-8-14-29-26(32)20(4)16-24(31)23(28)18-30(19(2)3)27(33)22-12-13-25(35-6)21(17-22)11-9-10-15-34-5/h9,11-13,17,19-20,23-24,31H,7-8,10,14-16,18,28H2,1-6H3,(H,29,32)/b11-9+/t20-,23+,24+/m1/s1
Standard InChI Key: VZVRQYQYNAGBRS-IZGRCODESA-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: 491.67 | Molecular Weight (Monoisotopic): 491.3359 | AlogP: 3.23 | #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: 2.58 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.22 |
| 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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