iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1493

Identifiers

  • Canonical SMILES: 
    OCc1cc(Cl)ccc1Cn1cnc(c1-c1c[nH]c2cc(Cl)c(F)cc12)-c1ccccc1
  • InChi: 
    InChI=1S/C25H18Cl2FN3O/c26-18-7-6-16(17(8-18)13-32)12-31-14-30-24(15-4-2-1-3-5-15)25(31)20-11-29-23-10-21(27)22(28)9-19(20)23/h1-11,14,29,32H,12-13H2
  • InChiKey: 
    CMMPINPDDWCROT-UHFFFAOYSA-N

External links


168317961

External search

Bibliography (1)

Publication Name
Andreas Boettcher, Nicole Buschmann, Pascal Furet, Jean-Marc Groell, Jörg KALLEN, Lisztwan Joanna Hergovich, Keiichi Masuya, Lorenz Mayr, Andrea Vaupel, Novartis Ag. . 3-imidazolyl-indoles for the treatment of proliferative diseases None. 148

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 465.08 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 6.09
TPSA 53.84
RB 4
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
WO2008119741 148 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.96
Ta Structure Name Drugbank ID
0.5963 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.5440 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole DB03980
0.5160 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.5130 SB220025 DB04338
0.5102 Navoximod DB15439
0.4554 Ralimetinib DB11787
0.4534 Chlormidazole DB13611
0.4525 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4484 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4444 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4416 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4384 Telmisartan DB00966
0.4369 Cimicoxib DB05095
0.4235 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid DB06955
0.4198 N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide DB07152