iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 957

Identifiers

  • Canonical SMILES: 
    CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
  • IUPAC name: 
    2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)
  • InChiKey: 
    UBVFEVVNFNKDNY-UHFFFAOYSA-N

External links


59447527
CHEMBL3342197
3CQ

External search

Bibliography (1)

Publication Name
Jonathon Bayldon Baell, Chinh Thien Bui, Peter Colman, Peter Czabotar, Danette A. Dudley, Wayne J. Fairbrother, John A. Flygare, Guillaume Laurent Lassene, Chudi Ndubaku, George Nikolakopoulos, Brad Edmund Sleebs, Brian John Smith, Keith Geoffrey Watson, Steven W. Elmore, Lisa A. Hasvold, Andrew M. Petros, Andrew J. Souers, Zhi-Fu Tao, Le Wang, Xilu Wang, Kurt Deshayes, Genentech, Inc., The Walter And Eliza Hall Institute Of Medical Research, Abbott Laboratories. . Heterocyclic compounds and methods of use None. 74

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 651.20 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.27
TPSA 107.89
RB 12
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
WO2010080503 74 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.22
Ta Structure Name Drugbank ID
0.5243 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE DB07406
0.4603 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide DB02295
0.4310 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE DB08192
0.4301 Acotiamide DB12482
0.4163 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4125 JTK-853 DB13095
0.4021 XV638 DB02702
0.3979 INHIBITOR Q8467 OF DUPONT MERCK DB04609
0.3951 Faldaprevir DB11808
0.3949 PF-5190457 DB14870
0.3898 Alpelisib DB12015
0.3876 VM4-037 DB15319
0.3858 Lintitript DB04867
0.3838 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB07358
0.3835 TMC-310911 DB15623