iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 505

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1cc(ncn1)N1CCC(CCO)CC1
  • IUPAC name: 
    2-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]ethanol
  • InChi: 
    InChI=1S/C27H30F3N3OS/c1-18(2)21-5-3-4-6-24(21)35-25-8-7-20(15-22(25)27(28,29)30)23-16-26(32-17-31-23)33-12-9-19(10-13-33)11-14-34/h3-8,15-19,34H,9-14H2,1-2H3
  • InChiKey: 
    OVVILUUFUJVIDC-UHFFFAOYSA-N

External links


10278714
CHEMBL182280
8454191

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. 10s

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.64 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 501.21 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 7.24
TPSA 49.25
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 10s ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.64
Ta Structure Name Drugbank ID
0.5632 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.5309 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.4926 LY-2584702 DB12690
0.4811 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL DB07648
0.4807 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL DB07647
0.4791 (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB08445
0.4730 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE DB07856
0.4699 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine DB08148
0.4699 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine DB08149
0.4586 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE DB07655
0.4561 Derenofylline DB12446
0.4551 Evobrutinib DB15170
0.4503 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium DB08150
0.4439 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4410 TRIAZOLOPYRIMIDINE DB04669