Compound 1524
Identifiers
- Canonical SMILES:
CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1cc(NCCCn2ccnc2)ncn1
- IUPAC name:
N-(3-imidazol-1-ylpropyl)-6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
- InChi:
InChI=1S/C26H26F3N5S/c1-18(2)20-6-3-4-7-23(20)35-24-9-8-19(14-21(24)26(27,28)29)22-15-25(33-16-32-22)31-10-5-12-34-13-11-30-17-34/h3-4,6-9,11,13-18H,5,10,12H2,1-2H3,(H,31,32,33)
- InChiKey:
GKARTWDJGSTNQC-UHFFFAOYSA-N
External links
![]() 21906751 |
![]() CHEMBL183139 |
![]() 10657255 |
External search
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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 | 6.12 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 497.19 g/mol | |||
HBA | 5 | |||
HBD | 1 | |||
HBA + HBD | 6 | |||
AlogP | 6.43 | |||
TPSA | 55.63 | |||
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 |
---|---|---|---|
0.5176 | (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE | DB07666 | |
0.5100 | (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE | DB08164 | |
0.4762 | (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL | DB07648 | |
0.4757 | (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL | DB07647 | |
0.4615 | (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE | DB08445 | |
0.4540 | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE | DB07655 | |
0.4528 | LY-2584702 | DB12690 | |
0.4328 | 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | DB08534 | |
0.4315 | SB220025 | DB04338 | |
0.4300 | TRIAZOLOPYRIMIDINE | DB04669 | |
0.4261 | N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide | DB07175 | |
0.4190 | Derenofylline | DB12446 | |
0.4187 | (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE | DB07595 | |
0.4181 | 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE | DB07856 | |
0.4167 | 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | DB07210 |