Details of the Drug

General Information of Drug (ID: DMVA5FE)

Drug Name
SA-6541
Synonyms SA-6541; CHEMBL457317; SCHEMBL4565424; BDBM50266074
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H24N2O3S2
IUPAC Name
(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
Canonical SMILES
C[C@H](CS)C(=O)N[C@@H](CSCC1=CC=C(C=C1)N(C)C)C(=O)O
InChI
InChI=1S/C16H24N2O3S2/c1-11(8-22)15(19)17-14(16(20)21)10-23-9-12-4-6-13(7-5-12)18(2)3/h4-7,11,14,22H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t11-,14+/m1/s1
InChIKey
HLSVAMGQMKPXOP-RISCZKNCSA-N
Cross-matching ID
PubChem CID
9906720
ChEBI ID
CHEMBL457317
TTD ID
D03UIF
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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]
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Molecular Expression Atlas of This Drug

The Studied Disease Inflammation
ICD Disease Classification 1A00-CA43.1
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 and biological evaluation of N-mercaptoacylcysteine derivatives as leukotriene A4 hydrolase inhibitors. Bioorg Med Chem Lett. 2009 Jan 15;19(2):442-6.