5-Amino-2-benzyl-7-methyl-4-oxo-octanoic acid [2-methyl-1-(3-methyl-butylcarbamoyl)-propyl]-amide

ID: ALA284228

Chembl Id: CHEMBL284228

PubChem CID: 14542160

Max Phase: Preclinical

Molecular Formula: C26H43N3O3

Molecular Weight: 445.65

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](N)CC(C)C)Cc1ccccc1)C(C)C

Standard InChI:  InChI=1S/C26H43N3O3/c1-17(2)12-13-28-26(32)24(19(5)6)29-25(31)21(15-20-10-8-7-9-11-20)16-23(30)22(27)14-18(3)4/h7-11,17-19,21-22,24H,12-16,27H2,1-6H3,(H,28,32)(H,29,31)/t21-,22-,24-/m0/s1

Standard InChI Key:  QZUXJQWIIVGFJI-FIXSFTCYSA-N

Associated Targets(non-human)

Lnpep Cystinyl aminopeptidase (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rnpep Aminopeptidase B (89 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 445.65Molecular Weight (Monoisotopic): 445.3304AlogP: 3.48#Rotatable Bonds: 14
Polar Surface Area: 101.29Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 13.11CX Basic pKa: 7.82CX LogP: 4.33CX LogD: 3.77
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: -0.01

References

1. Harbeson SL, Rich DH..  (1989)  Inhibition of aminopeptidases by peptides containing ketomethylene and hydroxyethylene amide bond replacements.,  32  (6): [PMID:2566685] [10.1021/jm00126a039]

Source