Details of the Drug

General Information of Drug (ID: DMOSJD0)

Drug Name

Sivelestat sodium hydrate

Synonyms

sivelestat sodium hydrate; Sivelestat sodium tetrahydrate; 201677-61-4; Elaspol; Sodium sivelestat; EI546 sodium; UNII-737RR8Y409; Sivelestat (sodium tetrahydrate); LY544349 sodium; Sivelestat sodium [USAN]; Sivelestat sodium (USAN); 737RR8Y409; DSSTox_CID_26727; DSSTox_RID_81857; DSSTox_GSID_46727; sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate tetrahydrate; LY544349 Sodium Hydrate; Elaspol (TN); CAS-201677-61-4; NCGC00167577-01; AC1L4KMF; Sivelestat sodium hydrate (JAN); Sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate tetrahydrate; Sodium ((2-(((4-((2,2-dimethylpropanoyl)oxy)phenyl)sulfonyl)amino)benzoyl)amino)acetate tetrahydrate; Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-, monosodium salt, tetrahydrate

Indication

Disease Entry	ICD 11	Status	REF
Acute lung injury	NB32.3	Phase 4	[1]
Community-acquired pneumonia	CA40.Z	Phase 2	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

528.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

12

Chemical Identifiers

Formula: C20H29N2NaO11S
IUPAC Name: sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate
Canonical SMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+]
InChI: InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1
InChIKey: PLHREJBSQUSUCW-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 23663985
ChEBI ID: CHEBI:32133
CAS Number: 201677-61-4
TTD ID: D05QHL

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[3]
Serine protease unspecific (SP)	TTEMV5X	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Acute lung injury

ICD Disease Classification

NB32.3

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
2	Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.
3	Emerging therapies for treatment of acute lung injury and acute respiratory distress syndrome. Expert Opin Emerg Drugs. 2007 Sep;12(3):461-77.