Details of the Drug

General Information of Drug (ID: DM8CIE4)

Drug Name

ML233

Synonyms

ML233; CHEMBL3819625; GTPL6314; AOB1202; ZINC96024633; BDBM50183380; MLS-0437644.0001; [(1E)-5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]amino benzenesulfonate

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)

359.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H21NO4S
IUPAC Name: [(Z)-(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
Canonical SMILES: CC\\1=CC(=O)C(=C/C1=N/OS(=O)(=O)C2=CC=CC=C2)C3CCCCC3
InChI: InChI=1S/C19H21NO4S/c1-14-12-19(21)17(15-8-4-2-5-9-15)13-18(14)20-24-25(22,23)16-10-6-3-7-11-16/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3/b20-18-
InChIKey: RSMZOLWJZGIWOV-ZZEZOPTASA-N

Cross-matching ID

PubChem CID: 46905036
TTD ID: D0I8TR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Apelin receptor (APLNR)	TTJ8E43	APJ_HUMAN	Agonist	[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: 6314).
2	Functional Agonists of the Apelin (APJ) Receptor. Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010.