iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1085

Identifiers

  • Canonical SMILES: 
    COC(=O)c1cccc(c1)S(=O)(=O)N1[C@@H]([C@H](c2ccc(Cl)cc2)n2c1ccc(C(=O)N1CCN(CCn3ccnc3)CC1)c2=O)c1ccc(Cl)cc1
  • IUPAC name: 
    methyl 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-[4-(2-imidazol-1-ylethyl)piperazine-1-carbonyl]-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzoate
  • InChi: 
    InChI=1S/C37H34Cl2N6O6S/c1-51-37(48)27-3-2-4-30(23-27)52(49,50)45-32-14-13-31(35(46)43-21-19-41(20-22-43)17-18-42-16-15-40-24-42)36(47)44(32)33(25-5-9-28(38)10-6-25)34(45)26-7-11-29(39)12-8-26/h2-16,23-24,33-34H,17-22H2,1H3/t33-,34+/m0/s1
  • InChiKey: 
    AHOSULSNRSOOPF-SZAHLOSFSA-N

External links


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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. 66

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.17 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 760.16 g/mol
HBA 12
HBD 0
HBA + HBD 12
AlogP 4.98
TPSA 125.36
RB 9
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 66 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.17
Ta Structure Name Drugbank ID
0.4771 Elismetrep DB15287
0.4388 BMS-214662 DB12234
0.4377 VX-659 DB15177
0.4328 Venetoclax DB11581
0.4219 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4193 Elexacaftor DB15444
0.4192 Alatrofloxacin DB09335
0.4159 Ubrogepant DB15328
0.4113 Relcovaptan DB13929
0.4093 Nelivaptan DB12643
0.4060 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4029 Mirodenafil DB11792
0.3958 Anatibant DB05038
0.3934 WAY-151693 DB02071
0.3925 Omidenepag isopropyl DB15071