iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1324

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CCCc1ccccc1
  • IUPAC name: 
    (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide
  • InChi: 
    InChI=1S/C21H33N3O2/c1-15(2)19(23-20(25)16(3)22)21(26)24-14-8-13-18(24)12-7-11-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-19H,7-8,11-14,22H2,1-3H3,(H,23,25)/t16-,18+,19-/m0/s1
  • InChiKey: 
    UUZJQDOGNYCTBE-UHOSZYNNSA-N

External links


23646335
CHEMBL182159
23247039

External search

Bibliography (1)

Publication Name
Sun H, Nikolovska-Coleska Z, Chen J, Yang CY, Tomita Y, Pan H, Yoshioka Y, Krajewski K, Roller PP, Wang S. . Structure-based design, synthesis and biochemical testing of novel and potent Smac peptido-mimetics. Bioorganic & medicinal chemistry letters. 10

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 359.26 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 2.78
TPSA 75.43
RB 8
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15664859 10 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.92
Ta Structure Name Drugbank ID
0.7901 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.7662 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.7500 PPI-1019 DB05832
0.7349 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7176 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.7093 (2S) N-acetyl-L-alanyl-��L-phenylalanyl-chloroethylketone DB07899
0.7033 Apstatin DB04092
0.7021 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.6947 NRX-1074 DB11784
0.6848 Ramiprilat DB14208
0.6848 Trandolaprilat DB14209
0.6813 Lisinopril DB00722
0.6742 Enalaprilat DB09477
0.6739 WRR-99 DB03573
0.6739 WRR-112 DB03691