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]
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
ChEBI ID
CHEMBL184238
CAS Number
546141-08-6
TTD ID
D0NH1E
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]

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]
Transient receptor potential cation channel subfamily A member 1 (TRPA1) OTRDIR5M TRPA1_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) 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: 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.