iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1535

Identifiers

  • Canonical SMILES: 
    CN(C)c1cccc(OCCOc2ccc(nc2C(O)=O)-c2ccc3CCCN(C(=O)Nc4nc5ccccc5s4)c3c2)c1
  • IUPAC name: 
    6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[3-(dimethylamino)phenoxy]ethoxy]pyridine-2-carboxylic acid
  • InChi: 
    InChI=1S/C33H31N5O5S/c1-37(2)23-8-5-9-24(20-23)42-17-18-43-28-15-14-25(34-30(28)31(39)40)22-13-12-21-7-6-16-38(27(21)19-22)33(41)36-32-35-26-10-3-4-11-29(26)44-32/h3-5,8-15,19-20H,6-7,16-18H2,1-2H3,(H,39,40)(H,35,36,41)
  • InChiKey: 
    ZCJFOMBPZOLDAM-UHFFFAOYSA-N

External links


46841187

External search

Bibliography (1)

Publication Name
Jonathon Bayldon Baell, Chinh Thien Bui, Peter Colman, Danette A. Dudley, Wayne J. Fairbrother, John A. Flygare, Guillaume Laurent Lassene, Chudi Ndubaku, George Nikolakopoulos, Carl Steven Rye, Brad Edmund Sleebs, Brian John Smith, Keith Geoffrey Watson, Steven W. Elmore, Andrew M. Petros, Andrew J. Souers, Genentech, Inc., The Walter And Eliza Hall Institute Of Medical Research, Abbott Laboratories. . Compounds and methods of use None. 28

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 609.20 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 5.65
TPSA 117.12
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2010080478 28 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.82
WO2010080478 28 B2CL2
Q92843
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 9.05
Ta Structure Name Drugbank ID
0.5171 4SC-203 DB12669
0.4650 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID DB08657
0.4586 SAR-125844 DB15382
0.4580 Tozadenant DB12203
0.4316 Quizartinib DB12874
0.4082 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea DB07362
0.4019 Avoralstat DB12120
0.4006 Lintitript DB04867
0.3993 MK-5108 DB12556
0.3981 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07066
0.3956 (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
0.3955 Alpelisib DB12015
0.3889 Velpatasvir DB11613
0.3886 Faldaprevir DB11808
0.3878 Pf-04531083 DB12468