Compound 1461
Identifiers
- Canonical SMILES:
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc2c(nccc2s1)-c1ccccc1
- IUPAC name:
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
- InChi:
InChI=1S/C28H35N5O2S/c1-18(29-2)26(34)31-24(20-12-7-4-8-13-20)28(35)33-17-9-14-21(33)27-32-25-22(36-27)15-16-30-23(25)19-10-5-3-6-11-19/h3,5-6,10-11,15-16,18,20-21,24,29H,4,7-9,12-14,17H2,1-2H3,(H,31,34)/t18-,21-,24-/m0/s1
- InChiKey:
DAXYGNXUBMFNHC-XZOYJPPVSA-N
External links
![]() 46884085 |
![]() CHEMBL1091453 |
![]() 24670860 |
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 | 7.43 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 505.25 g/mol | |||
HBA | 7 | |||
HBD | 2 | |||
HBA + HBD | 9 | |||
AlogP | 4.09 | |||
TPSA | 87.22 | |||
RB | 7 |
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 |
---|---|---|---|
0.5622 | Dolastatin 10 | DB12730 | |
0.5425 | LCL-161 | DB12085 | |
0.5224 | (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID | DB07199 | |
0.4917 | Ravidasvir | DB15652 | |
0.4789 | Samatasvir | DB12660 | |
0.4716 | Daclatasvir | DB09102 | |
0.4661 | RWJ-56423 | DB02812 | |
0.4622 | RWJ-51084 | DB03251 | |
0.4566 | Ruzasvir | DB11713 | |
0.4456 | Ledipasvir | DB09027 | |
0.4413 | Odalasvir | DB13041 | |
0.4304 | 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one | DB08738 | |
0.4215 | (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE | DB08733 | |
0.4203 | Edoxaban | DB09075 | |
0.4194 | N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE | DB07629 |