iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1829

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1ccc(cc1)-c1nc2sc3CCCCc3c2c(=O)[nH]1
  • IUPAC name: 
    5-[4-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
  • InChi: 
    InChI=1S/C17H13F3N2OS/c18-17(19,20)10-7-5-9(6-8-10)14-21-15(23)13-11-3-1-2-4-12(11)24-16(13)22-14/h5-8H,1-4H2,(H,21,22,23)
  • InChiKey: 
    CTNLHRVALUSOPO-UHFFFAOYSA-N

External links


137643679
CHEMBL4088370

External search

Bibliography (1)

Publication Name
Ouyang Liang, Zhang Lan, Liu Jie, Fu Leilei, Yao Dahong, Zhao Yuqian, Zhang Shouyue, Wang Guan, He Gu, Liu Bo. . Discovery of a Small-Molecule Bromodomain-Containing Protein 4 (BRD4) Inhibitor That Induces AMP-Activated Protein Kinase-Modulated Autophagy-Associated Cell Death in Breast Cancer Journal of Medicinal Chemistry. 6a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.55 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 350.07 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 5.04
TPSA 41.46
RB 2
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.7b00275 6a BRD4
O60885 		H4
P62805 		Cellular assay Anti-proliferative MCF-7 MCF7 mammary carcinoma cells pIC50 (half maximal inhibitory concentration, -log10) 4.55
Ta Structure Name Drugbank ID
0.7978 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE DB08777
0.6532 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one DB06889
0.6212 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide DB07397
0.4104 Sufugolix DB06494
0.4043 DDP-225 DB05642
0.3735 Relugolix DB11853
0.3696 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE DB08789
0.3580 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide DB07217
0.3564 Pelitrexol DB12757
0.3532 Sagopilone DB12391
0.3509 T-62 DB12919
0.3505 Udenafil DB06267
0.3494 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07200
0.3475 Raltitrexed DB00293
0.3463 NOP-1A DB15208