Compound 19
Identifiers
- Canonical SMILES:
C[C@H](N)C(=O)N[C@@H](Cc1cccc(c1)C(N)=O)C(=O)N1C[C@H]([C@@H]1C(=O)N[C@@H]1CCc2ccccc12)c1ccccc1
- InChi:
InChI=1S/C32H35N5O4/c1-19(33)30(39)36-27(17-20-8-7-12-23(16-20)29(34)38)32(41)37-18-25(21-9-3-2-4-10-21)28(37)31(40)35-26-15-14-22-11-5-6-13-24(22)26/h2-13,16,19,25-28H,14-15,17-18,33H2,1H3,(H2,34,38)(H,35,40)(H,36,39)/t19-,25-,26+,27-,28+/m0/s1
- InChiKey:
POWYHOALPVWVMX-BWZPRNMBSA-N
External links
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
XIAP / Smac | 8.00 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 553.27 g/mol | |||
HBA | 9 | |||
HBD | 6 | |||
HBA + HBD | 15 | |||
AlogP | 1.91 | |||
TPSA | 147.62 | |||
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 | 1 | 0 | 0 | 0 |
Pharmacological data
Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
---|---|---|---|---|---|---|---|---|
WO2009152824 | 18 | XIAP P98170 |
|
Biochemical assay | alphascreen | pIC50 (half maximal inhibitory concentration, -log10) | 8.00 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.6923 | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide | DB07133 | |
0.6838 | RU82197 | DB03268 | |
0.6769 | Palonosetron | DB00377 | |
0.6742 | Quinaprilat | DB14217 | |
0.6724 | D-phenylalanyl-N-benzyl-L-prolinamide | DB07143 | |
0.6457 | Semagacestat | DB12463 | |
0.6423 | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide | DB07027 | |
0.6423 | 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide | DB02628 | |
0.6371 | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide | DB07005 | |
0.6371 | (R)-Praziquantel | DB11749 | |
0.6371 | Praziquantel | DB01058 | |
0.6351 | RU85053 | DB03712 | |
0.6336 | Tiropramide | DB13091 | |
0.6240 | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide | DB06919 | |
0.6222 | (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | DB04578 |