Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D05NXX
|
|||
| Former ID |
DIB020368
|
|||
| Drug Name |
ML221
|
|||
| Synonyms |
ML221; 877636-42-5; ML 221; CHEMBL2158347; ML-221; 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate; [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate; AC1OHVTH; MLS003389520; GTPL6282; SCHEMBL17326564; CHEBI:92965; AOB1262; MolPort-003-127-646; ZINC4377282; BCP28945; BDBM50393964; AKOS016372065; MCULE-7007021256; SB19613; AS-16633; SMR002078184; HY-103254; CS-0026651; J3.654.307H; MLS-0437359.0002; MLS-0437359.0001; AB00687545-01; SR-01000020403; SR-01000020403-1; F2510-0124
Click to Show/Hide
|
|||
| Drug Type |
Small molecular drug
|
|||
| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
 |
Download2D MOL
|
||
| Formula |
C17H11N3O6S
|
|||
| Canonical SMILES |
C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
|
|||
| InChI |
1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2
|
|||
| InChIKey |
UASIRTUMPRQVFY-UHFFFAOYSA-N
|
|||
| PubChem Compound ID | ||||
| PubChem Substance ID | ||||
| ChEBI ID |
CHEBI:92965
|
|||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Apelin receptor (APLNR) | Target Info | Antagonist | [2] |
| References | Top | |||
|---|---|---|---|---|
| REF 1 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6282). | |||
| REF 2 | Discovery of 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate (ML221) as a functional antagonist of the apelin (APJ) receptor. Bioorg Med Chem Lett. 2012 Nov 1;22(21):6656-60. | |||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.