iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 145

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC1)c1ccc(OCCCc2ccc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
  • IUPAC name: 
    6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(4-methylpiperazin-1-yl)phenoxy]propyl]pyridine-2-carboxylic acid
  • InChi: 
    InChI=1S/C37H38N6O4S/c1-41-19-21-42(22-20-41)27-12-14-28(15-13-27)47-23-5-7-26-11-16-33(39-34(26)36(45)46)43-18-17-25-6-4-8-29(30(25)24-43)35(44)40-37-38-31-9-2-3-10-32(31)48-37/h2-4,6,8-16H,5,7,17-24H2,1H3,(H,45,46)(H,38,40,44)
  • InChiKey: 
    SYKPKGRMZAUPCI-UHFFFAOYSA-N

External links


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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. 94

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.24 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 662.27 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 4.57
TPSA 111.13
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
WO2010080503 94 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.24
Ta Structure Name Drugbank ID
0.5461 (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
0.4570 4SC-203 DB12669
0.4494 Talarozole DB13083
0.4448 Ubrogepant DB15328
0.4413 MK-5108 DB12556
0.4296 PF-00217830 DB12998
0.4280 Esmirtazapine DB06678
0.4280 Mirtazapine DB00370
0.4276 MK-3207 DB12424
0.4270 XV638 DB02702
0.4247 Selonsertib DB14916
0.4222 INHIBITOR Q8467 OF DUPONT MERCK DB04609
0.4170 Troriluzole DB15079
0.4158 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07792
0.4154 Pagoclone DB04903