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(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-6-(isopropyl(4-methoxy-3-(3-methoxypropoxy)benzyl)amino)hexanamide

ID: ALA560486

Chembl Id: CHEMBL560486

PubChem CID: 44517739

Max Phase: Preclinical

Molecular Formula: C29H52N4O6

Molecular Weight: 552.76

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Associated Targets(Human)

REN Tclin Renin (5251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

REN Renin (103 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CTSD Cathepsin D (510 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ren1 Renin (163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 552.76Molecular Weight (Monoisotopic): 552.3887AlogP: 2.30#Rotatable Bonds: 19
Polar Surface Area: 149.37Molecular Species: BASEHBA: 8HBD: 4
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 8.90CX LogP: 1.72CX LogD: 0.19
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.19Np Likeness Score: -0.42

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