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ID: ALA560486
Chembl Id: CHEMBL560486
PubChem CID: 44517739
Max Phase: Preclinical
Molecular Formula: C29H52N4O6
Molecular Weight: 552.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCCOc1cc(CN(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
Standard InChI: InChI=1S/C29H52N4O6/c1-19(2)22(27(35)32-18-29(5,6)28(31)36)15-24(34)23(30)17-33(20(3)4)16-21-10-11-25(38-8)26(14-21)39-13-9-12-37-7/h10-11,14,19-20,22-24,34H,9,12-13,15-18,30H2,1-8H3,(H2,31,36)(H,32,35)/t22-,23-,24-/m0/s1
Standard InChI Key: GKGIFKZUIBKKDS-HJOGWXRNSA-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 |
Molecular Weight: 552.76 | Molecular Weight (Monoisotopic): 552.3887 | AlogP: 2.30 | #Rotatable Bonds: 19 |
Polar Surface Area: 149.37 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: ┄ | CX Basic pKa: 8.90 | CX LogP: 1.72 | CX LogD: 0.19 |
Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.19 | Np Likeness Score: -0.42 |
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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