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APX879

CAT: 0013-GTR19237769-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237769-02Size:50 mg
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Description
APX879 is a fungal-specific calcineurin inhibitor derived from FK506, designed to minimize immunosuppressive effects and toxicity while retaining broad-spectrum antifungal activity. It serves as a valuable research tool for studying fungal pathogenesis and evaluating novel antifungal strategies in both in vitro and in vivo experimental models.
CAS Number
1801372-27-9
Field of Research
Infectious Disease & Virology
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
Storage Conditions
-20°C
Notes
For research use only.

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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