iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1405

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1cc(C)n(n1)-c1ccc(OCC(=O)c2ccccc2)cc1C(=O)N1CCc2ccccc2C1
  • IUPAC name: 
    N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C37H42N4O4/c1-4-6-20-39(21-7-5-2)37(44)33-23-27(3)41(38-33)34-18-17-31(45-26-35(42)29-14-9-8-10-15-29)24-32(34)36(43)40-22-19-28-13-11-12-16-30(28)25-40/h8-18,23-24H,4-7,19-22,25-26H2,1-3H3
  • InChiKey: 
    XIOUWKRWZBNVPX-UHFFFAOYSA-N

External links


44570093
CHEMBL509208
24713969

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. 43

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 606.32 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 6.73
TPSA 84.74
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
19027294 43 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.70
19027294 43 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.49
Ta Structure Name Drugbank ID
0.5875 Apixaban DB06605
0.4956 PF-06291874 DB15065
0.4924 Meclinertant DB06455
0.4847 Alosetron DB00969
0.4689 Nemorexant DB15031
0.4686 JHU-75528 C-11 DB14902
0.4674 Rimonabant DB06155
0.4571 Eluxadoline DB09272
0.4571 ISO-1 F-18 DB14900
0.4461 Rebastinib DB13005
0.4433 Lorlatinib DB12130
0.4432 Surinabant DB13070
0.4416 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4319 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester DB04469
0.4304 [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE DB08423