iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1221

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1nc(nc2CN(CCc12)[C@H]1CCN(Cc2ccccc2-c2ccc(Cl)cc2)C[C@@H]1F)C(F)(F)F
  • InChi: 
    InChI=1S/C45H47ClF7N7O4S3/c1-58(2)21-18-32(28-65-33-9-4-3-5-10-33)54-38-17-16-34(24-41(38)66(61,62)45(51,52)53)67(63,64)57-42-36-19-23-60(27-39(36)55-43(56-42)44(48,49)50)40-20-22-59(26-37(40)47)25-30-8-6-7-11-35(30)29-12-14-31(46)15-13-29/h3-17,24,32,37,40,54H,18-23,25-28H2,1-2H3,(H,55,56,57)/t32-,37+,40+/m1/s1
  • InChiKey: 
    XYITYONGQARSQX-JOJMXTOGSA-N

External links


168317822

External search

Bibliography (1)

Publication Name
Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. 69

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.33 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 1013.24 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 8.67
TPSA 127.84
RB 17
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
WO2011029842 69 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.33
Ta Structure Name Drugbank ID
0.4657 Navitoclax DB12340
0.4064 GDC-0349 DB13072
0.3885 Sulfaisodimidine DB13283
0.3859 Gemigliptin DB12412
0.3710 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.3654 Presatovir DB12165
0.3651 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3531 Bleomycin DB00290
0.3525 Sparsentan DB12548
0.3498 Lenacapavir DB15673
0.3489 Sulfametomidine DB13485
0.3480 Vintafolide DB05168
0.3463 Quinupristin DB01369
0.3460 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3446 Sufugolix DB06494