Details of the Drug

General Information of Drug (ID: DM3OEP4)

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

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

385.4

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C17H11N3O6S
IUPAC Name: [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
Canonical SMILES: C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: 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

Cross-matching ID

PubChem CID: 7217941
ChEBI ID: CHEBI:92965
TTD ID: D05NXX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Apelin receptor (APLNR)	TTJ8E43	APJ_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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).
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.