Products for Research Use Only

MK-5204

CAT: 0013-GTR19222487Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222487Size:5 mg
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Description
MK-5204 is a small molecule inhibitor of β-1,3-glucan synthase with oral bioavailability. It is a valuable research tool for studying fungal cell wall biosynthesis and has demonstrated efficacy in both in vitro assays and in vivo models of fungal infection.
CAS Number
1207751-75-4
Field of Research
Infectious Disease & Virology
Smiles
[H][C@]12CC[C@@]3 ([H]) [C@@]4 (C) COC[C@@]3 (C[C@H] ([C@@H]4OC[C@] (C) (N) C (C) (C) C) n3ncnc3C (N) =O) C1=CC[C@@]1 (C) [C@H] (C (O) =O) [C@] (C) (CC[C@]21C) [C@H] (C) C (C) C |c:36, @:20, TLB:3:4:12.13.14:10.9.8,15:14:4:10.9.8, THB:24:13:4:10.9.8|
Molecular Formula
C40H65N5O5
Molecular Weight
695.99
Storage Conditions
-20°C
Notes
For research use only.

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...
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