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MK-5204

CAT: 0804-HY-145348Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145348Size:1 Each
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Description
MK-5204 is an orally active β-1,3-glucan synthesis inhibitor.
CAS Number
1207751-75-4
UNSPSC
12352005
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/mk-5204.html
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@@](CC3)([H])[C@@](C[C@](N4C(C(N)=O)=NC=N4)([H])[C@@H]1OC[C@](C)(N)C(C)(C)C)(COC2)C([C@@]3([H])[C@]5(CC[C@]6(C)[C@H](C)C(C)C)C)=CC[C@]5([C@@H]6C(O)=O)C
Molecular Formula
C40H65N5O5
Molecular Weight
695.97
References & Citations
[1]Apgar JM, et al. MK-5204: An orally active β-1,3-glucan synthesis inhibitor. Bioorg Med Chem Lett. 2020 Sep 1;30 (17) :127357.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 59312774
CAS Number1207751-75-4
PubChem CID59312774
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
Molecular FormulaC40H65N5O5
Molecular Weight696.0
XLogP4.4
Topological Polar Surface Area156
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count50
Formal Charge0
Complexity1400
SMILES
C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(COC[C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5OC[C@@](C)(C(C)(C)C)N)N6C(=NC=N6)C(=O)N)C)C)C
InChI
InChI=1S/C40H65N5O5/c1-23(2)24(3)35(7)16-17-37(9)25-12-13-28-36(8)19-49-21-40(28,26(25)14-15-38(37,10)29(35)33(47)48)18-27(45-32(31(41)46)43-22-44-45)30(36)50-20-39(11,42)34(4,5)6/h14,22-25,27-30H,12-13,15-21,42H2,1-11H3,(H2,41,46)(H,47,48)/t24-,25+,27-,28+,29-,30+,35-,36-,37-,38+,39+,40+/m1/s1
InChIKey
SBOWFTBCBBACFO-MBSXJOJQSA-N
Chemical Structure
2D Structure
2D structure of CID 59312774
CAS: 1207751-75-4
CID: 59312774
Formula: C40H65N5O5
MW: 696.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight696.0
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass695.49857019
Monoisotopic Mass695.49857019
Topological Polar Surface Area156 Ų
Heavy Atom Count50
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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