iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 561

Identifiers

  • Canonical SMILES: 
    OC(=O)c1nc(sc1CCCOc1ccc(OCCN2CCOCC2)cc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
  • IUPAC name: 
    2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(2-morpholin-4-ylethoxy)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C36H37N5O6S2/c42-33(39-35-37-29-7-1-2-8-30(29)48-35)27-6-3-5-24-14-15-41(23-28(24)27)36-38-32(34(43)44)31(49-36)9-4-19-46-25-10-12-26(13-11-25)47-22-18-40-16-20-45-21-17-40/h1-3,5-8,10-13H,4,9,14-23H2,(H,43,44)(H,37,39,42)
  • InChiKey: 
    QPGMPRVOLFBIAM-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. 88

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 699.22 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 4.70
TPSA 126.35
RB 13
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 88 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.52
Ta Structure Name Drugbank ID
0.5298 (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
0.4694 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
0.4354 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE DB08192
0.4296 Acotiamide DB12482
0.4213 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4164 XV638 DB02702
0.4123 PF-5190457 DB14870
0.4120 INHIBITOR Q8467 OF DUPONT MERCK DB04609
0.4036 JTK-853 DB13095
0.4035 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one DB07073
0.4022 Faldaprevir DB11808
0.3989 Vedroprevir DB12037
0.3952 TMC-310911 DB15623
0.3936 Alpelisib DB12015
0.3929 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB07358