iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1488

Identifiers

  • Canonical SMILES: 
    OC(=O)c1nc(sc1-c1ccc(cc1)C(O)=O)-c1ccc2OCCN(C(=O)Nc3nc4ccccc4s3)c2c1
  • IUPAC name: 
    2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C27H18N4O6S2/c32-24(33)15-7-5-14(6-8-15)22-21(25(34)35)29-23(39-22)16-9-10-19-18(13-16)31(11-12-37-19)27(36)30-26-28-17-3-1-2-4-20(17)38-26/h1-10,13H,11-12H2,(H,32,33)(H,34,35)(H,28,30,36)
  • InChiKey: 
    LOHJTCRXLYLPCQ-UHFFFAOYSA-N

External links


46841904

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. 68

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.33 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 558.07 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 5.51
TPSA 141.95
RB 5
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
WO2010080478 68 B2CL2
Q92843
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.33
Ta Structure Name Drugbank ID
0.4771 4SC-203 DB12669
0.4561 SRT-2104 DB12186
0.4458 Quizartinib DB12874
0.4441 Tozadenant DB12203
0.4431 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID DB08657
0.4281 SAR-125844 DB15382
0.4114 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA DB07622
0.4019 Alpelisib DB12015
0.4012 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
0.4000 Tetomilast DB05298
0.4000 BMS-986141 DB14942
0.3987 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide DB07194
0.3873 Febuxostat DB04854
0.3863 Avoralstat DB12120
0.3856 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea DB07360