iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 744

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)-c1ccc(NS(=O)(=O)Cc2ccccc2)cc1C(=O)N1CCc2ccccc2C1
  • IUPAC name: 
    1-[4-(benzylsulfonylamino)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C36H42ClN5O4S/c1-4-6-20-40(21-7-5-2)36(44)34-33(37)26(3)42(38-34)32-18-17-30(39-47(45,46)25-27-13-9-8-10-14-27)23-31(32)35(43)41-22-19-28-15-11-12-16-29(28)24-41/h8-18,23,39H,4-7,19-22,24-25H2,1-3H3
  • InChiKey: 
    TXYIKRKYZPDTCU-UHFFFAOYSA-N

External links


44570092
CHEMBL450954
24687955

External search

Bibliography (1)

Publication Name
Porter J, Payne A, de Candole B, Ford D, Hutchinson B, Trevitt G, Turner J, Edwards C, Watkins C, Whitcombe I, Davis J, Stubberfield C. . Tetrahydroisoquinoline amide substituted phenyl pyrazoles as selective Bcl-2 inhibitors. Bioorganic & medicinal chemistry letters. 41

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 675.26 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 6.51
TPSA 104.61
RB 12
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
19027294 41 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.60
Ta Structure Name Drugbank ID
0.4712 Apixaban DB06605
0.4403 Meclinertant DB06455
0.4337 Presatovir DB12165
0.4321 Rimonabant DB06155
0.4319 Alosetron DB00969
0.4257 Surinabant DB13070
0.4153 JHU-75528 C-11 DB14902
0.4091 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER DB08549
0.4048 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4015 [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid DB06887
0.4015 [(3R)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid DB07719
0.4000 Pavinetant DB11692
0.3973 Danusertib DB11778
0.3966 N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide DB01967
0.3946 CP-271485 DB02118