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APX879

CAT: 0931-T89887-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T89887-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1801372-27-9
Target
Antifungal
Related Pathways
Microbiology/Virology
Bioactivity
APX879 is a calcineurin (calcineurin) inhibitor specific to fungi, exhibiting reduced immunosuppressive activity and toxicity. It is a C22-modified analog of FK506, maintaining broad-spectrum antifungal activity.
Smiles
O(C)[C@@H]1[C@@]2(O[C@](O)([C@H](C)C1)C(=O)C(=O)N3[C@](C(=O)O[C@H](\C(=C\[C@H]4C[C@@H](OC)[C@H](O)CC4)\C)[C@H](C)[C@@H](O)C\C(=N\NC(C)=O)\[C@H](CC=C)/C=C(\C)/C[C@H](C)C[C@@H]2OC)(CCCC3)[H])[H]
Molecular Formula
C46H73N3O12
Molecular Weight
860.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10-trioxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]acetamide
CAS Number1801372-27-9
PubChem CID155804519
IUPAC NameN-[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10-trioxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]acetamide
Molecular FormulaC46H73N3O12
Molecular Weight860.1
XLogP2.5
Topological Polar Surface Area203
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count61
Formal Charge0
Complexity1630
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](C/C(=N/NC(=O)C)/[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
InChI
InChI=1S/C46H73N3O12/c1-11-14-33-20-26(2)19-27(3)21-39(58-9)42-40(59-10)23-29(5)46(56,61-42)43(53)44(54)49-18-13-12-15-35(49)45(55)60-41(30(6)37(52)25-34(33)48-47-31(7)50)28(4)22-32-16-17-36(51)38(24-32)57-8/h11,20,22,27,29-30,32-33,35-42,51-52,56H,1,12-19,21,23-25H2,2-10H3,(H,47,50)/b26-20+,28-22+,48-34-/t27-,29+,30+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1
InChIKey
SNUGJLTYIQECPY-OZIGKTPASA-N
Chemical Structure
2D Structure
2D structure of N-[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10-trioxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]acetamide
CAS: 1801372-27-9
CID: 155804519
Formula: C46H73N3O12
MW: 860.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight860.1
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass859.51942477
Monoisotopic Mass859.51942477
Topological Polar Surface Area203 Ų
Heavy Atom Count61
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19237769-01APX879

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