iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 266

Identifiers

  • Canonical SMILES: 
    COC(=O)c1cccc(c1)S(=O)(=O)N1[C@@H]([C@H](c2ccc(Cl)cc2)n2c1ccc(C(=O)N1CCN(CC(=O)N3CCOCC3)CC1)c2=O)c1ccc(Cl)cc1
  • IUPAC name: 
    methyl 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
  • InChi: 
    InChI=1S/C38H37Cl2N5O8S/c1-52-38(49)27-3-2-4-30(23-27)54(50,51)45-32-14-13-31(36(47)43-17-15-41(16-18-43)24-33(46)42-19-21-53-22-20-42)37(48)44(32)34(25-5-9-28(39)10-6-25)35(45)26-7-11-29(40)12-8-26/h2-14,23,34-35H,15-22,24H2,1H3/t34-,35+/m0/s1
  • InChiKey: 
    UPSHSSACCRDPOP-OIDHKYIRSA-N

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External search

Bibliography (1)

Publication Name
Dominique Romyr, Robert Alan Goodnow, Qi Qiao, Binh Thanh Vu, F. Hoffmann-La Roche Ag. . Diphenyl-dihydro-imidazopyridinones None. 62

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.33 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 793.17 g/mol
HBA 13
HBD 0
HBA + HBD 13
AlogP 3.97
TPSA 137.08
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
WO2008125487 62 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.33
Ta Structure Name Drugbank ID
0.4708 Elismetrep DB15287
0.4222 Omidenepag isopropyl DB15071
0.4221 Relcovaptan DB13929
0.4206 BMS-214662 DB12234
0.4205 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4200 VX-659 DB15177
0.4164 Venetoclax DB11581
0.4160 Nelivaptan DB12643
0.4147 Ubrogepant DB15328
0.4101 Elexacaftor DB15444
0.4092 Alatrofloxacin DB09335
0.4079 SC-74020 DB01630
0.4072 Epelsiban DB11934
0.4067 Navitoclax DB12340
0.4047 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691