1-((4-Chlorophenyl)methyl)-3-(1,1-(dimethylethyl)thio)-a,a-dimethyl-5-(1-methylehtyl)-1H-indole-2-propanoic acid sodium salt monohydrate
PubChem CID
23702961
Structure
Molecular Formula
Synonyms
- MK-886 sodium salt hydrate
- MK886 sodium monohydrate
- 1049737-88-3
- mk-886 sodium monohydrate
- MK-886 sodium salt monohydrate
Molecular Weight
512.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2008-02-05
- Modify:2024-12-28
Chemical Structure Depiction
3D Conformer of Parent
sodium;3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoate;hydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C27H34ClNO2S.Na.H2O/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18;;/h8-14,17H,15-16H2,1-7H3,(H,30,31);;1H2/q;+1;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
APMAGPLTTCSTMM-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)[O-])CC3=CC=C(C=C3)Cl.O.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C27H35ClNNaO3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
1049737-88-3
- 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha, alpha-dimethyl-5-(1-methylethyl)-1h-indole-2-propanoic acid
- 1H-indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha, alpha-dimethyl-5-(1-methylethyl)-
- 1H-indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt (1:1)
- 1H-indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt, hydrate (1:1:1)
- 3-(1-(4-chlorobenzyl)-3-t-butylthio-5-isopropylindol-2-yl)-2,2-dimethylpropanoic acid
- L 663536
- L-663,536
- L-663536
- MK 886
- MK-886
- MK-886 sodium monohydrate
- MK-886 sodium salt
- MK-886 sodium salt hydrate
- MK-886 sodium salt monohydrate
- MK886
- MK886 sodium
- MK-886 sodium salt hydrate
- MK886 sodium monohydrate
- 1049737-88-3
- mk-886 sodium monohydrate
- MK-886 sodium salt monohydrate
- H539088K42
- 1-((4-Chlorophenyl)methyl)-3-(1,1-(dimethylethyl)thio)-a,a-dimethyl-5-(1-methylehtyl)-1H-indole-2-propanoic acid sodium salt monohydrate
- MK-886NaSalthydrate
- MK-886 Na Salt hydrate
- DTXSID401019076
- UNII-H539088K42
- MK-886 sodium salt hydrate, >98% (HPLC)
- Q27279650
- 1H-INDOLE-2-PROPANOIC ACID, 1-((4-CHLOROPHENYL)METHYL)-3-((1,1-DIMETHYLETHYL)THIO)-.ALPHA.,.ALPHA.-DIMETHYL-5-(1-METHYLETHYL)-, SODIUM SALT, HYDRATE (1:1:1)
- 1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt, hydrate (1:1:1)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
512.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
511.1923871 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
511.1923871 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
71.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
645
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Lipoxygenase Inhibitors
Compounds that bind to and inhibit that enzymatic activity of LIPOXYGENASES. Included under this category are inhibitors that are specific for lipoxygenase subtypes and act to reduce the production of LEUKOTRIENES. (See all compounds classified as Lipoxygenase Inhibitors.)
- ChemIDplus1-((4-Chlorophenyl)methyl)-3-(1,1-(dimethylethyl)thio)-a,a-dimethyl-5-(1-methylehtyl)-1H-indole-2-propanoic acid sodium salt monohydratehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=1049737883ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxMK886 sodium monohydratehttps://comptox.epa.gov/dashboard/DTXSID401019076CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingMK-886 SODIUM MONOHYDRATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/H539088K42
- Wikidatamk-886 sodium monohydratehttps://www.wikidata.org/wiki/Q27279650
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlLipoxygenase Inhibitorshttps://www.ncbi.nlm.nih.gov/mesh/68016859
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