iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 171

Identifiers

  • Canonical SMILES: 
    CO[C@@]1(Cc2ccccc2Br)CC[C@@H](CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
  • IUPAC name: 
    N-[7-[4-[(2-bromophenyl)methyl]-4-methoxycyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C40H48BrF3N6O5S3/c1-49(2)21-17-29(26-56-31-10-5-4-6-11-31)47-35-14-13-32(23-37(35)57(51,52)40(42,43)44)58(53,54)48-38-33-18-22-50(25-36(33)45-27-46-38)30-15-19-39(55-3,20-16-30)24-28-9-7-8-12-34(28)41/h4-14,23,27,29-30,47H,15-22,24-26H2,1-3H3,(H,45,46,48)/t29-,30-,39-/m1/s1
  • InChiKey: 
    MCCLLJNTOCQCIM-DCWNVBBBSA-N

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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. 61

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 924.20 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.74
TPSA 133.83
RB 16
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 61 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.51
Ta Structure Name Drugbank ID
0.4800 Navitoclax DB12340
0.3831 GDC-0349 DB13072
0.3757 Quinupristin DB01369
0.3738 Metoserpate DB11530
0.3711 Sulfaisodimidine DB13283
0.3696 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
0.3655 Yohimbine DB01392
0.3636 Deserpidine DB01089
0.3634 Vintafolide DB05168
0.3623 Reserpine DB00206
0.3618 Satavaptan DB14923
0.3615 Vindesine DB00309
0.3601 PF-232798 DB14813
0.3597 Rivipansel DB12778
0.3595 Vincamine DB13374