iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1014

Identifiers

  • Canonical SMILES: 
    Fc1ccc(cc1Cl)-c1c(nc(-c2ccc3cc[nH]c3c2)n1-c1cccc(Cl)c1F)-c1nn[nH]n1
  • IUPAC name: 
    6-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-4-(2H-tetrazol-5-yl)imidazol-2-yl]-1H-indole
  • InChi: 
    InChI=1S/C24H13Cl2F2N7/c25-15-2-1-3-19(20(15)28)35-22(13-6-7-17(27)16(26)10-13)21(23-31-33-34-32-23)30-24(35)14-5-4-12-8-9-29-18(12)11-14/h1-11,29H,(H,31,32,33,34)
  • InChiKey: 
    PUDUCJZUDIZXSH-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Guido Bold, Pascal Furet, François GESSIER, Joerg Kallen, Lisztwan Joanna Hergovich, Keiichi Masuya, Andrea Vaupel, Novartis Ag. . Tetra-substituted heteroaryl compounds and their use as mdm2 and/or mdm4 modulators None. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.06 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 7.06
TPSA 88.07
RB 3
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
WO2011023677 17 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.80
Ta Structure Name Drugbank ID
0.4489 Azeliragon DB12689
0.4467 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine DB08521
0.4440 Ralimetinib DB11787
0.4395 Cimicoxib DB05095
0.4315 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE DB08522
0.4208 Basimglurant DB11833
0.4163 N-6022 DB12206
0.4145 Miransertib DB14982
0.4141 Losartan DB00678
0.4122 TAS-117 DB15054
0.4091 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine DB08076
0.4089 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB03084
0.4056 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine DB02388
0.4026 Telmisartan DB00966
0.3973 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole DB03980