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CE-1037

CAT: 0804-HY-19173Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-19173Size:1 Each
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Description
CE-1037 (MDL 201,404YA) is a selective inhibitor of human neutrophil elastase (HNE) (Ki: 0.45 nM) . CE-1037 prevents the pulmonary hemorrhage induced by intratracheal instillation of HNE. CE-1037 can be used for research of pulmonary diseases, such as COPD[1].
CAS Number
150493-09-7
Product Name Alternative
MDL 201,404YA
UNSPSC
12352005
Target
Elastase
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Smiles
O=S(C1=CC=C(OC(C(C2=CC=C(C(C(OC3=CC=C(S(=O)(CC(C(O)=O)(C)C)=O)C=C3)=O)(C)C)C=C2)(C)C)=O)C=C1)(CC(C)(C)C(O)=O)=O
Molecular Formula
C36H42O12S2
Molecular Weight
730.84
References & Citations
[1]Ohbayashi H. Neutrophil elastase inhibitors as treatment for COPD. Expert Opin Investig Drugs. 2002 Jul;11 (7) :965-80.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Mdl 201,404YA

inhibits neutrophil elastase

CAS Number150493-09-7
PubChem CID9875205
IUPAC Name3-[4-[2-[4-[1-[4-(2-carboxy-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoic acid
Molecular FormulaC36H42O12S2
Molecular Weight730.8
XLogP5.8
Topological Polar Surface Area212
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count50
Formal Charge0
Complexity1340
SMILES
CC(C)(CS(=O)(=O)C1=CC=C(C=C1)OC(=O)C(C)(C)C2=CC=C(C=C2)C(C)(C)C(=O)OC3=CC=C(C=C3)S(=O)(=O)CC(C)(C)C(=O)O)C(=O)O
InChI
InChI=1S/C36H42O12S2/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40)
InChIKey
HVXFLNJFYRWDQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mdl 201,404YA
CAS: 150493-09-7
CID: 9875205
Formula: C36H42O12S2
MW: 730.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight730.8
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass730.21176912
Monoisotopic Mass730.21176912
Topological Polar Surface Area212 Ų
Heavy Atom Count50
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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