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]
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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

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 Interaction Atlas (MIA)

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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)

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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.