iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2239

Identifiers

  • Canonical SMILES: 
    Cc1nc(F)ccc1-c1cc(ccc1Cn1ccn(C)c1=N)C(=O)NCc1ccc(Cl)c(Cl)c1
  • IUPAC name: 
    N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-4-[(2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl]benzamide
  • InChi: 
    InChI=1S/C25H22Cl2FN5O/c1-15-19(6-8-23(28)31-15)20-12-17(4-5-18(20)14-33-10-9-32(2)25(33)29)24(34)30-13-16-3-7-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)
  • InChiKey: 
    BZKKPZJFHSBRJA-UHFFFAOYSA-N

External links


168317855

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. C6nc

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 497.12 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.86
TPSA 74.06
RB 6
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 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.4764 Losmapimod DB12270
0.4721 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4559 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide DB08583
0.4474 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE DB07264
0.4450 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione DB07257
0.4424 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4390 Rucaparib DB12332
0.4308 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID DB08251
0.4286 Vadadustat DB12255
0.4277 Flortaucipir F-18 DB14914
0.4277 Flortaucipir DB15033
0.4272 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE DB07010
0.4190 Telmisartan DB00966
0.4186 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB07728
0.4154 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350