Details of the Drug

General Information of Drug (ID: DMLEMUX)

• Drug Name: N1-[4-(Phenylmethoxy)phenyl]-L-aspartamine
• Synonyms: (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid; Amino acid analog, 4b; CHEMBL477307; BDBM24252; N-[4-(benzyloxy)phenyl]-L-alpha-asparagine; (3S)-3-amino-3-{[4-(benzyloxy)phenyl]carbamoyl}propanoic acid

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); 314.34
  Logarithm of the Partition Coefficient (xlogp); -1.1
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H18N2O4
  IUPAC Name: (3S)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid
  Canonical SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=O)[C@H](CC(=O)O)N
  InChI: InChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1
  InChIKey: VTMSXGVEMJOFRJ-HNNXBMFYSA-N
• Cross-matching ID:
  PubChem CID: 24768559
  TTD ID: D0LZ3O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene A-4 hydrolase (LTA4H)	TTXZEAJ	LKHA4_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
Leukotriene A-4 hydrolase (LTA4H)	DTT	LTA4H	1.31E-48	-1.22	-2.21

References

• [1] Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase. Bioorg Med Chem. 2008 May 1;16(9):4963-83.