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]
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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

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 Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.