iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 697

Identifiers

  • Canonical SMILES: 
    CN(C(=O)c1cc(C)n(n1)-c1ccccc1C(=O)N1CCc2ccccc2C1)c1ccc(F)cc1
  • IUPAC name: 
    1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C28H25FN4O2/c1-19-17-25(28(35)31(2)23-13-11-22(29)12-14-23)30-33(19)26-10-6-5-9-24(26)27(34)32-16-15-20-7-3-4-8-21(20)18-32/h3-14,17H,15-16,18H2,1-2H3
  • InChiKey: 
    DRFJVMVOQRNXTR-UHFFFAOYSA-N

External links


44570035
CHEMBL469305
24694504

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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 4.97 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 468.20 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 4.81
TPSA 58.44
RB 4
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 12 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 4.97
Ta Structure Name Drugbank ID
0.6044 Apixaban DB06605
0.4746 Alosetron DB00969
0.4718 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide DB08137
0.4700 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide DB08138
0.4696 Rimonabant DB06155
0.4667 Meclinertant DB06455
0.4609 Surinabant DB13070
0.4575 Danusertib DB11778
0.4502 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4471 Rebastinib DB13005
0.4468 Flumazenil DB01205
0.4456 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) DB04760
0.4434 Seltorexant DB14961
0.4428 JHU-75528 C-11 DB14902
0.4419 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide DB08141