Compound 611
Identifiers
- Canonical SMILES:
CC[C@H](NC(=O)[C@H](C)N)C(=O)N1C[C@H](C[C@H]1C(=O)N1C[C@H](C[C@H]1C(=O)NC)c1ccccc1)c1ccccc1
- InChi:
InChI=1S/C30H39N5O4/c1-4-24(33-27(36)19(2)31)29(38)35-18-23(21-13-9-6-10-14-21)16-26(35)30(39)34-17-22(15-25(34)28(37)32-3)20-11-7-5-8-12-20/h5-14,19,22-26H,4,15-18,31H2,1-3H3,(H,32,37)(H,33,36)/t19-,22-,23-,24-,25-,26-/m0/s1
- InChiKey:
IFTWAEHEDFOJGE-KTHKBMNISA-N
External links
67175484 |
External search
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 | 533.30 g/mol | |||
HBA | 9 | |||
HBD | 4 | |||
HBA + HBD | 13 | |||
AlogP | 1.29 | |||
TPSA | 124.84 | |||
RB | 8 |
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 | 16 | XIAP P98170 |
|
Biochemical assay | alphascreen | pIC50 (half maximal inhibitory concentration, -log10) | 8.00 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.8861 | PPI-1019 | DB05832 | |
0.8554 | N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide | DB08187 | |
0.8434 | beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide | DB07083 | |
0.8354 | 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE | DB07749 | |
0.8276 | (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione | DB04520 | |
0.7895 | NRX-1074 | DB11784 | |
0.7816 | 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) | DB08119 | |
0.7692 | D-phenylalanyl-N-benzyl-L-prolinamide | DB07143 | |
0.7634 | Apstatin | DB04092 | |
0.7368 | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide | DB07133 | |
0.7356 | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione | DB08761 | |
0.7320 | Difelikefalin | DB11938 | |
0.7174 | Enalaprilat | DB09477 | |
0.7158 | Ethylaminobenzylmethylcarbonyl Group | DB03090 | |
0.7143 | (2S) N-acetyl-L-alanyl-��L-phenylalanyl-chloroethylketone | DB07899 |