iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 772

Identifiers

  • Canonical SMILES: 
    C[C@@H]1CC(C)(C)N(CCOc2ccc(nc2C(O)=O)-c2ccc3CCCN(C(=O)Nc4nc5ccccc5s4)c3c2)c2cc(C)ccc12
  • IUPAC name: 
    6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethoxy]pyridine-2-carboxylic acid
  • InChi: 
    InChI=1S/C38H39N5O4S/c1-23-11-14-27-24(2)22-38(3,4)43(31(27)20-23)18-19-47-32-16-15-28(39-34(32)35(44)45)26-13-12-25-8-7-17-42(30(25)21-26)37(46)41-36-40-29-9-5-6-10-33(29)48-36/h5-6,9-16,20-21,24H,7-8,17-19,22H2,1-4H3,(H,44,45)(H,40,41,46)/t24-/m1/s1
  • InChiKey: 
    MFWMERFLBWXVHD-XMMPIXPASA-N

External links


168318079

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. 38

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 661.27 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 7.97
TPSA 107.89
RB 7
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 38 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 8.00
WO2010080478 38 B2CL2
Q92843
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 9.70
Ta Structure Name Drugbank ID
0.4947 Tozadenant DB12203
0.4868 4SC-203 DB12669
0.4730 SAR-125844 DB15382
0.4454 Quizartinib DB12874
0.4383 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID DB08657
0.4056 (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
0.4049 Faldaprevir DB11808
0.4032 Avoralstat DB12120
0.3994 Elbasvir DB11574
0.3968 Alpelisib DB12015
0.3963 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
0.3961 MK-5108 DB12556
0.3952 Danicopan DB15401
0.3942 Velpatasvir DB11613
0.3939 Vedroprevir DB12037