Details of the Drug

General Information of Drug (ID: DML2GFB)

Drug Name
medica 16
Synonyms medic-16
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 342.5
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H38O4
IUPAC Name
3,3,14,14-tetramethylhexadecanedioic acid
Canonical SMILES
CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChI
InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKey
HYSMCRNFENOHJH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
121871
ChEBI ID
CHEBI:149582
CAS Number
87272-20-6
TTD ID
D08LVH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Free fatty acid receptor 1 (GPR40) TTB8FUC FFAR1_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Free fatty acid receptor 1 (GPR40) DTT FFAR1 6.14E-01 -0.08 -1.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 1053).
2 A human cell surface receptor activated by free fatty acids and thiazolidinedione drugs. Biochem Biophys Res Commun. 2003 Feb 7;301(2):406-10.