Details of the Drug

General Information of Drug (ID: DM9S210)

• Drug Name: Methyl 4-(3-cyclohexylureido)butanoate
• Synonyms: methyl 4-(3-cyclohexylureido)butanoate; CHEMBL220415; BDBM50192957

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 242.31
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H22N2O3
  IUPAC Name: methyl 4-(cyclohexylcarbamoylamino)butanoate
  Canonical SMILES: COC(=O)CCCNC(=O)NC1CCCCC1
  InChI: InChI=1S/C12H22N2O3/c1-17-11(15)8-5-9-13-12(16)14-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H2,13,14,16)
  InChIKey: QDXXGVVKSQMYHV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11160856
  TTD ID: D05NZH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Soluble epoxide hydrolase (EPHX2)	TT7WVHI	HYES_HUMAN	Inhibitor	[1]

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
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	8.78E-01	-0.1	-0.27
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	4.40E-02	-0.18	-0.42

References

• [1] Peptidyl-urea based inhibitors of soluble epoxide hydrolases. Bioorg Med Chem Lett. 2006 Oct 15;16(20):5439-44.