Compound 1542
Identifiers
- Canonical SMILES:
CCOC(=O)C1CCN(CC1)c1ccccc1Sc1ccc(cc1C(F)(F)F)[C@@H]1C[C@H]1C(=O)NCCCN1CCCC1=O
- IUPAC name:
ethyl 1-[2-[4-[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclopropyl]-2-(trifluoromethyl)phenyl]sulfanylphenyl]piperidine-4-carboxylate
- InChi:
InChI=1S/C32H38F3N3O4S/c1-2-42-31(41)21-12-17-37(18-13-21)26-7-3-4-8-28(26)43-27-11-10-22(19-25(27)32(33,34)35)23-20-24(23)30(40)36-14-6-16-38-15-5-9-29(38)39/h3-4,7-8,10-11,19,21,23-24H,2,5-6,9,12-18,20H2,1H3,(H,36,40)/t23-,24+/m0/s1
- InChiKey:
LFMVROPXFXRDLY-BJKOFHAPSA-N
External links
![]() 168317951 |
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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 | 6.94 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 617.25 g/mol | |||
HBA | 7 | |||
HBD | 1 | |||
HBA + HBD | 8 | |||
AlogP | 4.68 | |||
TPSA | 78.95 | |||
RB | 13 |
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 |
---|---|---|---|
0.5329 | Periciazine | DB01608 | |
0.5283 | Butaperazine | DB13213 | |
0.5066 | Propiopromazine | DB11540 | |
0.5031 | Carphenazine | DB01038 | |
0.4964 | Mequitazine | DB01071 | |
0.4861 | Etymemazine | DB11517 | |
0.4828 | Triflupromazine | DB00508 | |
0.4810 | Metopimazine | DB13591 | |
0.4808 | Fluphenazine | DB00623 | |
0.4803 | Trifluoperazine | DB00831 | |
0.4768 | Acepromazine | DB01614 | |
0.4753 | Acetophenazine | DB01063 | |
0.4684 | Propiomazine | DB00777 | |
0.4620 | Lofentanil | DB09174 | |
0.4620 | Carfentanil, C-11 | DB15360 |