iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2235

Identifiers

  • Canonical SMILES: 
    COc1cc(CNC(=O)c2cccc(CNC3=NCCN3)c2F)cc(OC)c1
  • IUPAC name: 
    3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-2-fluorobenzamide
  • InChi: 
    InChI=1S/C20H23FN4O3/c1-27-15-8-13(9-16(10-15)28-2)11-24-19(26)17-5-3-4-14(18(17)21)12-25-20-22-6-7-23-20/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
  • InChiKey: 
    QDOLMNUEDRBING-UHFFFAOYSA-N

External links


146371031

External search

Bibliography (1)

Publication Name
Aho Erin R., Wang Jing, Gogliotti Rocco D., Howard Gregory C., Phan Jason, Acharya Pankaj, Macdonald Jonathan D., Cheng Ken, Lorey Shelly L., Lu Bin, Wenzel Sabine, Foshage Audra M., Alvarado Joseph, Wang Feng, Shaw J. Grace, Zhao Bin, Weissmiller April M., Thomas Lance R., Vakoc Christopher R., Hall Matthew D., Hiebert Scott W., Liu Qi, Stauffer Shaun R., Fesik Stephen W., Tansey William P.. . Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity Cell Reports. C3nc

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
WDR5/MLL 7.46 Leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 386.18 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 1.72
TPSA 85.59
RB 7
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
10.1016/j.celrep.2019.02.047 C3nc KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 7.46
10.1016/j.celrep.2019.02.047 C3nc KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Fluorescence Polarization 10mer-Thr-FAM pKi (inhibition constant, -log10) 5.91
Ta Structure Name Drugbank ID
0.4567 Trimethobenzamide DB00662
0.4435 Etamivan DB08989
0.4392 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid DB07070
0.4307 Pimavanserin DB05316
0.4307 Troxipide DB13419
0.4252 Itopride DB04924
0.4084 LY-2456302 DB12341
0.4080 Aniracetam DB04599
0.4071 Picotamide DB13327
0.4061 Flufenoxuron DB15006
0.3984 Nonivamide DB11324
0.3971 Lomerizine DB14065
0.3960 Vestipitant DB11949
0.3934 2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide DB01827
0.3905 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144