iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 91

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
  • IUPAC name: 
    (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C19H28N4O3/c1-12(2)16(22-17(24)13(3)20)19(26)23-11-7-10-15(23)18(25)21-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16H,7,10-11,20H2,1-3H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
  • InChiKey: 
    JJITZNJGYINLAK-BPUTZDHNSA-N

External links


23646334
CHEMBL362245
23246897

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. 6g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.31 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 360.22 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 0.94
TPSA 104.53
RB 6
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 6g XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.31
Ta Structure Name Drugbank ID
0.9863 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.7312 (2S,2'S)-2,2'-(1,2-Hydrazinediylbis{methylene[(2S)-1-oxo-2,1-hexanediyl]imino})bis(6-amino-N-phenylhexanamide) DB03648
0.7059 Nefiracetam DB13082
0.6932 Ropivacaine DB00296
0.6932 Bupivacaine DB00297
0.6932 Levobupivacaine DB01002
0.6818 Mepivacaine DB00961
0.6742 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide DB07560
0.6667 Etidocaine DB08987
0.6283 Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium DB02747
0.6098 Prilocaine DB00750
0.6078 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.6027 Cyclo(prolylglycyl) DB04541
0.5930 Diampromide DB01502
0.5902 Ombitasvir DB09296