Details of the Drug

General Information of Drug (ID: DMTFGYH)

Drug Name

Org-231295

Synonyms

3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate; 546141-08-6; URB597; URB-597; URB 597; FAAH Inhibitor II; KDS-4103; UNII-PX47LB88FO; 3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate; PX47LB88FO; CHEMBL184238; 3'-Carbamoylbiphenyl-3-yl cyclohexylcarbamate; [3-(3-carbamoylphenyl)phenyl] N-cyclohexylcarbamate; Carbamic acid, N-cyclohexyl-, 3'-(aminocarbonyl)[1,1'-biphenyl]-3-yl ester; Cyclohexyl-carbamic acid 3'-carbamoyl-biphenyl-3-yl ester; KDS-1243; FAAH inhibitor, Merck & Co; FAAH inhibitor, Schering-Plough/Kadmus/university of California; 3'-carbamoylbiphenyl-3-yl cyclohexylcarbamate

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

338.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H22N2O3
IUPAC Name: [3-(3-carbamoylphenyl)phenyl] N-cyclohexylcarbamate
Canonical SMILES: C1CCC(CC1)NC(=O)OC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)N
InChI: InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1383884
CAS Number: 546141-08-6
TTD ID: D0NH1E

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cocaine esterase (CES2)	OTC647SQ	EST2_HUMAN	Gene/Protein Processing	[3]
Fatty-acid amide hydrolase 1 (FAAH)	OT9DX3N1	FAAH1_HUMAN	Gene/Protein Processing	[3]
Liver carboxylesterase 1 (CES1)	OT9L0LR8	EST1_HUMAN	Gene/Protein Processing	[3]
Transient receptor potential cation channel subfamily A member 1 (TRPA1)	OTRDIR5M	TRPA1_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Fatty acid amide hydrolase (FAAH)	DTT	NO-GeName	2.65E-01	0.02	0.1

Molecular Expression Atlas (MEA)

MEA Detail

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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: 4339).
2	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. (Target id: 1400).
3	Parabens inhibit fatty acid amide hydrolase: a potential role in paraben-enhanced 3T3-L1 adipocyte differentiation. Toxicol Lett. 2016 Nov 16;262:92-99.
4	Activation of TRPA1 channels by the fatty acid amide hydrolase inhibitor 3'-carbamoylbiphenyl-3-yl cyclohexylcarbamate (URB597). Mol Pharmacol. 2007 May;71(5):1209-16. doi: 10.1124/mol.106.033621. Epub 2007 Feb 21.