Details of the Drug

General Information of Drug (ID: DMBT2HW)

Drug Name
N6-[4-(4-methylphenoxy)phenyl]-L-homoglutamine
Synonyms CHEMBL478298; Modified amino acid analog, 10; BDBM24285; (3S)-3-amino-5-[(4-phenoxyphenyl)carbamoyl]pentanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 328.4
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H20N2O4
IUPAC Name
(3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CC[C@@H](CC(=O)O)N
InChI
InChI=1S/C18H20N2O4/c19-13(12-18(22)23)6-11-17(21)20-14-7-9-16(10-8-14)24-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,19H2,(H,20,21)(H,22,23)/t13-/m0/s1
InChIKey
YAELJSOADOXCDL-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
24901630
TTD ID
D0B0DP

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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