iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1129

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1cc(ncn1)N1CC[C@@H](C1)NC(=O)OC(C)(C)C
  • IUPAC name: 
    tert-butyl N-[1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
  • InChi: 
    InChI=1S/C29H33F3N4O2S/c1-18(2)21-8-6-7-9-24(21)39-25-11-10-19(14-22(25)29(30,31)32)23-15-26(34-17-33-23)36-13-12-20(16-36)35-27(37)38-28(3,4)5/h6-11,14-15,17-18,20H,12-13,16H2,1-5H3,(H,35,37)/t20-/m0/s1
  • InChiKey: 
    OLMNMKWZYAOBIK-FQEVSTJZSA-N

External links


168317899
23248069

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. 10v

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.26 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 558.23 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 7.74
TPSA 67.35
RB 9
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 10v ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.26
Ta Structure Name Drugbank ID
0.5330 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.5116 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.4914 (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB08445
0.4601 Netupitant DB09048
0.4579 PF-04634817 DB14955
0.4533 Fosnetupitant DB14019
0.4506 Ledipasvir DB09027
0.4454 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
0.4369 Ipatasertib DB11743
0.4194 M-2698 DB15431
0.4181 Ravidasvir DB15652
0.4163 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL DB07647
0.4152 Olorofim DB15245
0.4148 Odalasvir DB13041
0.4104 Decernotinib DB12566