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L-732531

CAT: 0804-HY-125441Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-125441Size:1 Each
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Description
L-732531 is an orally active and potent immunosuppressant[1].
CAS Number
148365-48-4
UNSPSC
12352005
Target
Nuclear Factor of activated T Cells (NFAT) ; Phosphatase
Type
Reference compound
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/l-732531.html
Smiles
O=C([C@@](CCCC1)([H])N1C(C([C@@]2(O)[C@H](C)C[C@H](OC)[C@@](O2)([H])[C@@H](OC)C[C@@H](C)C/C(C)=C/[C@H]3CC)=O)=O)O[C@H](/C(C)=C/[C@H]4C[C@@H](OC)[C@H](OC5=CC6=C(N(CCO)C=C6)C=C5)CC4)[C@H](C)[C@@H](O)CC3=O
Molecular Formula
C53H78N2O13
Molecular Weight
951.19
References & Citations
[1]Karanam BV, et al. Disposition of L-732,531, a potent immunosuppressant, in rats and baboons. Drug Metab Dispos. 1998 Oct;26 (10) :949-57.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

L-732531

a tacrolimus-related immunosuppressant with reduced toxicity; structure in first source

CAS Number148365-48-4
PubChem CID9876331
IUPAC Name(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-[1-(2-hydroxyethyl)indol-5-yl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Molecular FormulaC53H78N2O13
Molecular Weight951.2
XLogP4.2
Topological Polar Surface Area193
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count68
Formal Charge0
Complexity1770
SMILES
CC[C@@H]1/C=C(/C[C@@H](C[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](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)OC5=CC6=C(C=C5)N(C=C6)CCO)/C)O)C)OC)OC)C)\C
InChI
InChI=1S/C53H78N2O13/c1-10-37-24-31(2)23-32(3)25-46(64-8)49-47(65-9)27-34(5)53(62,68-49)50(59)51(60)55-19-12-11-13-41(55)52(61)67-48(35(6)42(57)30-43(37)58)33(4)26-36-14-17-44(45(28-36)63-7)66-39-15-16-40-38(29-39)18-20-54(40)21-22-56/h15-16,18,20,24,26,29,32,34-37,41-42,44-49,56-57,62H,10-14,17,19,21-23,25,27-28,30H2,1-9H3/b31-24+,33-26+/t32-,34+,35+,36-,37+,41-,42-,44+,45+,46-,47-,48+,49+,53+/m0/s1
InChIKey
UTOJCEZANIVKJJ-IUQQQLKSSA-N
Chemical Structure
2D Structure
2D structure of L-732531
CAS: 148365-48-4
CID: 9876331
Formula: C53H78N2O13
MW: 951.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight951.2
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass950.55039055
Monoisotopic Mass950.55039055
Topological Polar Surface Area193 Ų
Heavy Atom Count68
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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453216-01L-Arginyl-L-valyl-L-α-aspartyl-L-prolyl-L-valyl-L-asparaginyl-L-phenylalanyl-L-lysyl-L-leucyl-L-leucyl-L-seryl-L-histidine
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