Compound 1457
Identifiers
- Canonical SMILES:
C[C@H](N)C(=O)Nc1nc(COc2ccccc2)c(Cc2ccccc2)s1
- IUPAC name:
(2S)-2-amino-N-[5-benzyl-4-(phenoxymethyl)-1,3-thiazol-2-yl]propanamide
- InChi:
InChI=1S/C20H21N3O2S/c1-14(21)19(24)23-20-22-17(13-25-16-10-6-3-7-11-16)18(26-20)12-15-8-4-2-5-9-15/h2-11,14H,12-13,21H2,1H3,(H,22,23,24)/t14-/m0/s1
- InChiKey:
SNMREYXKHOXAHO-AWEZNQCLSA-N
External links
![]() 23646354 |
![]() CHEMBL180555 |
![]() 23246904 |
External search
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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. | 20j |
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
XIAP / Smac | 5.39 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 367.14 g/mol | |||
HBA | 5 | |||
HBD | 3 | |||
HBA + HBD | 8 | |||
AlogP | 4.07 | |||
TPSA | 77.24 | |||
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 |
---|---|---|---|
0.4974 | [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone | DB08778 | |
0.4845 | N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide | DB08677 | |
0.4438 | 5-benzyl-1,3-thiazol-2-amine | DB08114 | |
0.4359 | 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE | DB08359 | |
0.4267 | 4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium | DB07489 | |
0.4110 | Acotiamide | DB12482 | |
0.4083 | N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide | DB06836 | |
0.4034 | 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one | DB07073 | |
0.3969 | Alpelisib | DB12015 | |
0.3964 | N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide | DB02295 | |
0.3962 | 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea | DB07362 | |
0.3913 | 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER | DB08540 | |
0.3908 | (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE | DB07406 | |
0.3902 | MBX-2982 | DB12345 | |
0.3891 | Lusutrombopag | DB13125 |