Details of the Drug

General Information of Drug (ID: DM7O5WS)

Drug Name
N-(4-hydroxybenzyl)icosa-5,8,11,14-tetraenamide
Synonyms CHEMBL434069; N-(4-hydroxybenzyl)icosa-5,8,11,14-tetraenamide; BDBM50054470; (5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid 4-hydroxy-benzylamide
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) 409.6
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C27H39NO2
IUPAC Name
(5Z,8Z,11Z,14Z)-N-[(4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide
Canonical SMILES
CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC1=CC=C(C=C1)O
InChI
InChI=1S/C27H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)28-24-25-20-22-26(29)23-21-25/h6-7,9-10,12-13,15-16,20-23,29H,2-5,8,11,14,17-19,24H2,1H3,(H,28,30)/b7-6-,10-9-,13-12-,16-15-
InChIKey
YSOGPKZWDUJRGP-DOFZRALJSA-N
Cross-matching ID
PubChem CID
10811495
ChEBI ID
CHEMBL434069
TTD ID
D0L1UA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Inhibitor [1]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Inhibitor [1]
Fatty acid amide hydrolase (FAAH) TTDP1UC NOUNIPROTAC Inhibitor [1]
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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
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
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References

1 New analgesics synthetically derived from the paracetamol metabolite N-(4-hydroxyphenyl)-(5Z,8Z,11Z,14Z)-icosatetra-5,8,11,14-enamide. J Med Chem. 2008 Dec 25;51(24):7800-5.