iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2372

Identifiers

  • Canonical SMILES: 
    CCN(CC)CCCNC(=O)Cn1nc(C)n2c3ccsc3c(C)c2c1=O
  • IUPAC name: 
    N-[3-(diethylamino)propyl]-2-{7,12-dimethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl}acetamide
  • InChi: 
    InChI=1S/C19H27N5O2S/c1-5-22(6-2)10-7-9-20-16(25)12-23-19(26)17-13(3)18-15(8-11-27-18)24(17)14(4)21-23/h8,11H,5-7,9-10,12H2,1-4H3,(H,20,25)
  • InChiKey: 
    KNZQAVKYBBYDKV-UHFFFAOYSA-N

External links


139291004

External search

Bibliography (1)

Publication Name
Senisterra Guillermo, Zhu Hugh Y., Luo Xiao, Zhang Hailong, Xun Guoliang, Lu Chunliang, Xiao Wen, Hajian Taraneh, Loppnau Peter, Chau Irene, Li Fengling, Allali-Hassani Abdellah, Atadja Peter, Oyang Counde, Li En, Brown Peter J., Arrowsmith Cheryl H., Zhao Kehao, Yu Zhengtian, Vedadi Masoud. . Discovery of Small-Molecule Antagonists of the H3K9me3 Binding to UHRF1 Tandem Tudor Domain SLAS DISCOVERY: Advancing the Science of Drug Discovery. NV03

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
UHRF1 / H3 5.62 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 389.19 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 1.08
TPSA 71.14
RB 8
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
10.1177/2472555218766278 NV03 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.48
10.1177/2472555218766278 NV03 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.62
Ta Structure Name Drugbank ID
0.4622 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one DB07628
0.4373 CCX-354 DB12963
0.3940 AT-001 DB15121
0.3926 Ibrutinib DB09053
0.3843 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.3841 Danicopan DB15401
0.3841 Futibatinib DB15149
0.3840 Avadomide DB14857
0.3828 Vosaroxin DB11999
0.3813 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide DB08349
0.3812 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE DB07092
0.3810 MAX-40279 DB15191
0.3805 Apitolisib DB12180
0.3794 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE DB07135
0.3768 Gepotidacin DB12134