Details of the Drug

General Information of Drug (ID: DMQNT8D)

Drug Name
4S-4,5-Diamino-N-(4-phenoxyphenyl)pentanamide
Synonyms CHEMBL477275; BDBM24292; Modified amino acid analog, 12b
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) 299.37
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H21N3O2
IUPAC Name
(4S)-4,5-diamino-N-(4-phenoxyphenyl)pentanamide
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CC[C@@H](CN)N
InChI
InChI=1S/C17H21N3O2/c18-12-13(19)6-11-17(21)20-14-7-9-16(10-8-14)22-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,18-19H2,(H,20,21)/t13-/m0/s1
InChIKey
YUSYHJFOQGXULG-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
24901637
TTD ID
D0M2CY

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.