Compound 476
Identifiers
- Canonical SMILES:
CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1cc(ncn1)N1CCN(CC1)C(C)=O
- IUPAC name:
1-[4-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
- InChi:
InChI=1S/C26H27F3N4OS/c1-17(2)20-6-4-5-7-23(20)35-24-9-8-19(14-21(24)26(27,28)29)22-15-25(31-16-30-22)33-12-10-32(11-13-33)18(3)34/h4-9,14-17H,10-13H2,1-3H3
- InChiKey:
RNOQFAVOZIQTQB-UHFFFAOYSA-N
External links
44391966 |
CHEMBL182333 |
23248050 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
0 | 1 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
LFA / ICAM | 6.70 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 500.19 g/mol | |||
HBA | 5 | |||
HBD | 0 | |||
HBA + HBD | 5 | |||
AlogP | 6.17 | |||
TPSA | 49.33 | |||
RB | 6 |
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 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5228 | (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE | DB07666 | |
0.5228 | (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE | DB08164 | |
0.5053 | Netupitant | DB09048 | |
0.4927 | 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 | |
0.4725 | (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE | DB08445 | |
0.4663 | M-2698 | DB15431 | |
0.4660 | Fosnetupitant | DB14019 | |
0.4637 | AEE-788 | DB12558 | |
0.4554 | Ipatasertib | DB11743 | |
0.4432 | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE | DB07655 | |
0.4415 | (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL | DB07647 | |
0.4413 | N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE | DB07059 | |
0.4389 | 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine | DB03916 | |
0.4346 | 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine | DB02177 | |
0.4310 | N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide | DB07175 |