Details of the Drug

General Information of Drug (ID: DMJCHE1)

Drug Name
Hexadecanal
Synonyms
hexadecanal; palmitaldehyde; 629-80-1; N-hexadecanal; palmitoyl aldehyde; 1-hexadecanal; 16-Hexadecanal; UNII-WQD27655QE; EINECS 211-111-0; AI3-24252; WQD27655QE; CHEBI:17600; NIOYUNMRJMEDGI-UHFFFAOYSA-N; PLY; Hexadecanaldehyde; Palmitic aldehyde; Palmityl Aldehyde; ACMC-209nbe; AC1L1AGZ; SCHEMBL4481; AC1Q6QL1; GTPL6627; QSPL 064; Palmitaldehyde, 16-Hexadecanal; DTXSID5042039; CHEMBL1235338; CTK2F4087; MolPort-001-784-298; ZINC8216082; KS-000016GB; ANW-34488; RB3019; 6369AF; LMFA06000088; AKOS005145523; TRA0026585; DB03381; MCULE-1337115097
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 240.42
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H32O
IUPAC Name
hexadecanal
Canonical SMILES
CCCCCCCCCCCCCCCC=O
InChI
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
InChIKey
NIOYUNMRJMEDGI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
984
ChEBI ID
CHEBI:17600
CAS Number
629-80-1
DrugBank ID
DB03381
TTD ID
D06PXR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rhodopsin (RHO) TTH0KSX OPSD_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) 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: 6627).
2 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.