Compound 131
Identifiers
- Canonical SMILES:
CCOC(=O)CN1CCN(CC1)c1cc(ncn1)-c1ccc(Sc2ccccc2C(C)C)c(c1)C(F)(F)F
- IUPAC name:
ethyl 2-[4-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]acetate
- InChi:
InChI=1S/C28H31F3N4O2S/c1-4-37-27(36)17-34-11-13-35(14-12-34)26-16-23(32-18-33-26)20-9-10-25(22(15-20)28(29,30)31)38-24-8-6-5-7-21(24)19(2)3/h5-10,15-16,18-19H,4,11-14,17H2,1-3H3
- InChiKey:
GKTUFNINEUKFJG-UHFFFAOYSA-N
External links
44392011 |
CHEMBL183870 |
23248087 |
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 | 6.38 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 544.21 g/mol | |||
HBA | 6 | |||
HBD | 0 | |||
HBA + HBD | 6 | |||
AlogP | 6.92 | |||
TPSA | 58.56 | |||
RB | 10 |
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 |
---|---|---|---|
0.5000 | (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE | DB07666 | |
0.5000 | (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE | DB08164 | |
0.4677 | Netupitant | DB09048 | |
0.4602 | (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE | DB08445 | |
0.4583 | 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 | |
0.4471 | Buparlisib | DB11666 | |
0.4455 | M-2698 | DB15431 | |
0.4415 | AEE-788 | DB12558 | |
0.4375 | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE | DB07655 | |
0.4364 | 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 | |
0.4359 | (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL | DB07647 | |
0.4332 | Fosnetupitant | DB14019 | |
0.4255 | 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine | DB03916 | |
0.4254 | N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide | DB07175 | |
0.4251 | 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | DB08534 |