Compound 1528
Identifiers
- Canonical SMILES:
C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2ccccc12)C(C)(C)C
- InChi:
InChI=1S/C23H34N4O3/c1-14(24)20(28)26-19(23(2,3)4)22(30)27-13-7-10-18(27)21(29)25-17-12-11-15-8-5-6-9-16(15)17/h5-6,8-9,14,17-19H,7,10-13,24H2,1-4H3,(H,25,29)(H,26,28)/t14-,17-,18-,19+/m0/s1
- InChiKey:
MKCLGSSENIHRJB-UDTPNQRGSA-N
External links
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External search
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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 | 7.54 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 414.26 g/mol | |||
HBA | 7 | |||
HBD | 4 | |||
HBA + HBD | 11 | |||
AlogP | 1.57 | |||
TPSA | 104.53 | |||
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 | 1 | 0 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.8763 | 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide | DB02628 | |
0.8316 | D-phenylalanyl-N-benzyl-L-prolinamide | DB07143 | |
0.7980 | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide | DB07133 | |
0.7843 | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide | DB07027 | |
0.7624 | N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide | DB06942 | |
0.7596 | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide | DB06919 | |
0.7596 | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide | DB07005 | |
0.7103 | (R)-Praziquantel | DB11749 | |
0.7103 | Praziquantel | DB01058 | |
0.6970 | 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide | DB06878 | |
0.6970 | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide | DB06911 | |
0.6970 | 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide | DB06947 | |
0.6970 | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | DB06996 | |
0.6800 | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide | DB06845 | |
0.6768 | N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide | DB06868 |