iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 464

Identifiers

  • Canonical SMILES: 
    Clc1ccc(Cn2cnc(c2-c2c([nH]c3cc(Cl)ccc23)C(=O)NCCN2CCN(CC(=O)Nc3cccnc3)CC2)-c2ccccc2)cc1
  • InChi: 
    InChI=1S/C38H36Cl2N8O2/c39-28-10-8-26(9-11-28)23-48-25-43-35(27-5-2-1-3-6-27)37(48)34-31-13-12-29(40)21-32(31)45-36(34)38(50)42-15-16-46-17-19-47(20-18-46)24-33(49)44-30-7-4-14-41-22-30/h1-14,21-22,25,45H,15-20,23-24H2,(H,42,50)(H,44,49)
  • InChiKey: 
    ATGFCJILJGCUMR-UHFFFAOYSA-N

External links


168318199

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. 271

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 706.23 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 5.26
TPSA 111.18
RB 10
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 271 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.4805 L-778123 DB07227
0.4772 Dirlotapide DB11399
0.4595 Flumatinib DB11904
0.4530 Atevirdine DB12264
0.4526 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE DB06876
0.4435 Delavirdine DB00705
0.4428 (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
0.4377 Lorecivivint DB14883
0.4352 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4346 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4343 Seletalisib DB12706
0.4335 Olorofim DB15245
0.4330 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
0.4327 LY-3039478 DB12050
0.4302 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one DB07430