iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1366

Identifiers

  • Canonical SMILES: 
    Clc1ccc(Cn2cnc(c2-c2c([nH]c3cc(Cl)ccc23)C(=O)NCCN2CCN(Cc3ccccn3)C2=O)-c2ccccc2)cc1
  • InChi: 
    InChI=1S/C36H31Cl2N7O2/c37-26-11-9-24(10-12-26)21-45-23-41-32(25-6-2-1-3-7-25)34(45)31-29-14-13-27(38)20-30(29)42-33(31)35(46)40-16-17-43-18-19-44(36(43)47)22-28-8-4-5-15-39-28/h1-15,20,23,42H,16-19,21-22H2,(H,40,46)
  • InChiKey: 
    ZBXBXODDPJOMQW-UHFFFAOYSA-N

External links


66987559

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. 328

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 663.19 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.48
TPSA 99.15
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
WO2008119741 328 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.72
Ta Structure Name Drugbank ID
0.4472 Dirlotapide DB11399
0.4412 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4407 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4370 L-778123 DB07227
0.4355 Alosetron DB00969
0.4321 CP-320626 DB03383
0.4286 Velpatasvir DB11613
0.4274 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE DB07010
0.4249 MK-1064 DB15028
0.4197 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB07242
0.4178 Samatasvir DB12660
0.4170 Avoralstat DB12120
0.4167 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine DB07936
0.4157 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166
0.4157 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE DB08674