iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 687

Identifiers

  • Canonical SMILES:
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1
  • IUPAC name:
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]benzamide
  • InChi:
    InChI=1S/C36H42N6O7S3/c1-27-9-15-32(16-10-27)52(48,49)41-23-21-40(22-24-41)30-13-11-28(12-14-30)36(43)38-51(46,47)33-17-18-34(35(25-33)42(44)45)37-29(19-20-39(2)3)26-50-31-7-5-4-6-8-31/h4-18,25,29,37H,19-24,26H2,1-3H3,(H,38,43)/t29-/m1/s1
  • InChiKey:
    SVVXHOLCHCAPEW-GDLZYMKVSA-N

External links


16109088

CHEMBL439495

17266502

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 766.23 g/mol
HBA 13
HBD 2
HBA + HBD 15
AlogP 4.76
TPSA 164.95
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 21 BCL2
P10415

Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.21
17256834 21 B2CL1
Q07817

Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.40
Ta Structure Name Drugbank ID
0.5154 Navitoclax DB12340
0.5028 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4478 Sulfabenzamide DB09355
0.4388 Venetoclax DB11581
0.4202 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.4195 CNV-2197944 DB15229
0.4186 (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide DB08303
0.4097 KD3010 DB05188
0.4093 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone DB01836
0.4089 SC-74020 DB01630
0.4038 (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine DB04012
0.4009 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE DB07568
0.3942 HSD-016 DB12419
0.3941 Saccharin DB12418
0.3938 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea DB07817