Details of the Drug

General Information of Drug (ID: DM2ES7Z)

Drug Name
Melanocortin-4 Receptor antagonist
Synonyms
Methyl 16-hydroxyhexadecanoate; AOTMRIXFFOGWDT-UHFFFAOYSA-N; 36575-67-4; Methyl juniperate; MC4 Receptor antagonist; AC1MRQ5C; SCHEMBL1245383; Methyl 16-hydroxy-hexadecanoate; CTK1B6241; DTXSID80393043; Melanocortin 4 Receptor antagonist; HS028; AKOS005066798; 16-hydroxyhexadecanoic Acid Methyl Ester; Hexadecanoic acid, 16-hydroxy-, methyl ester
Indication
Disease Entry ICD 11 Status REF
Anorexia nervosa cachexia 6B80 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 286.4
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H34O3
IUPAC Name
methyl 16-hydroxyhexadecanoate
Canonical SMILES
COC(=O)CCCCCCCCCCCCCCCO
InChI
InChI=1S/C17H34O3/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h18H,2-16H2,1H3
InChIKey
AOTMRIXFFOGWDT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3496888
CAS Number
36575-67-4
TTD ID
D0D1BC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanocortin receptor 4 (MC4R) TTD0CIQ MC4R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anorexia nervosa cachexia
ICD Disease Classification 6B80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melanocortin receptor 4 (MC4R) DTT MC4R 5.64E-01 -0.04 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Orally available selective melanocortin-4 receptor antagonists stimulate food intake and reduce cancer-induced cachexia in mice. PLoS One. 2009;4(3):e4774
2 Emerging drugs for eating disorder treatment. Expert Opin Emerg Drugs. 2006 May;11(2):315-36.