Compound 566
Identifiers
- Canonical SMILES:
C[C@H](N)C(=O)Nc1nc(cs1)-c1ccc(Cl)c(C)c1
- IUPAC name:
(2S)-2-amino-N-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]propanamide
- InChi:
InChI=1S/C13H14ClN3OS/c1-7-5-9(3-4-10(7)14)11-6-19-13(16-11)17-12(18)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,17,18)/t8-/m0/s1
- InChiKey:
ZNBPSBVGOOQAMX-QMMMGPOBSA-N
External links
23644673 |
CHEMBL180741 |
23247020 |
External search
Bibliography (1)
Publication | Name |
---|---|
Park CM, Sun C, Olejniczak ET, Wilson AE, Meadows RP, Betz SF, Elmore SW, Fesik SW. . Non-peptidic small molecule inhibitors of XIAP. Bioorganic & medicinal chemistry letters. | 11 |
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
XIAP / Smac | 4.52 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 295.05 g/mol | |||
HBA | 4 | |||
HBD | 3 | |||
HBA + HBD | 7 | |||
AlogP | 3.35 | |||
TPSA | 68.01 | |||
RB | 3 |
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 |
---|---|---|---|
0.5196 | Lintitript | DB04867 | |
0.5076 | 4-(2-amino-1,3-thiazol-4-yl)phenol | DB07292 | |
0.5045 | Lusutrombopag | DB13125 | |
0.4942 | 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid | DB07616 | |
0.4798 | N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide | DB06836 | |
0.4796 | Pritelivir | DB11844 | |
0.4267 | N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE | DB07591 | |
0.4118 | Masitinib | DB11526 | |
0.4068 | Troriluzole | DB15079 | |
0.4046 | N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide | DB08677 | |
0.4031 | Abafungin | DB06395 | |
0.3981 | Acotiamide | DB12482 | |
0.3978 | Fentiazac | DB13217 | |
0.3949 | 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide | DB07358 | |
0.3924 | 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine | DB08075 |