iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 901

Identifiers

  • Canonical SMILES: 
    CCOC(=O)N1CCN(CC1)c1cc(ncn1)-c1ccc(Sc2ccccc2C(C)C)c(c1)C(F)(F)F
  • IUPAC name: 
    ethyl 4-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
  • InChi: 
    InChI=1S/C27H29F3N4O2S/c1-4-36-26(35)34-13-11-33(12-14-34)25-16-22(31-17-32-25)19-9-10-24(21(15-19)27(28,29)30)37-23-8-6-5-7-20(23)18(2)3/h5-10,15-18H,4,11-14H2,1-3H3
  • InChiKey: 
    FRTCDBYRRZDOQQ-UHFFFAOYSA-N

External links


44392000
CHEMBL182784
23248079

External search

Bibliography (1)

Publication Name
Wang GT, Wang S, Gentles R, Sowin T, Leitza S, Reilly EB, von Geldern TW. . Amino-substituted heterocycles as isosteres of trans-cinnamides: design and synthesis of heterocyclic biaryl sulfides as potent antagonists of LFA-1/ICAM-1 binding. Bioorganic & medicinal chemistry letters. 10b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.33 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 530.20 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 7.15
TPSA 58.56
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15582439 10b ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.33
Ta Structure Name Drugbank ID
0.5024 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.5024 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.4776 Netupitant DB09048
0.4626 Fosnetupitant DB14019
0.4608 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.4498 (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB08445
0.4444 AEE-788 DB12558
0.4412 M-2698 DB15431
0.4408 Ledipasvir DB09027
0.4319 Ipatasertib DB11743
0.4256 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE DB07655
0.4242 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL DB07647
0.4210 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine DB03916
0.4208 N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide DB07175
0.4159 Buparlisib DB11666