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Pimecrolimus (Standard)

CAT: 0804-HY-13723R-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-13723R-01Size:5 mg
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Description
Pimecrolimus (Standard) is the analytical standard of Pimecrolimus. This product is intended for research and analytical applications. Pimecrolimus (SDZ-ASM 981) is a potent, nonsteroid and orally active calcineurin inhibitor with a Ki of 117 nM. Pimecrolimus shows anti-inflammatory activity[1][2].
CAS Number
137071-32-0
Product Name Alternative
SDZ-ASM 981 (Standard)
UNSPSC
12352005
Target
Phosphatase; Reference Standards
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/pimecrolimus-standard.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](Cl)CC4)[C@H](C)[C@@H](O)CC3=O
Molecular Formula
C43H68ClNO11
Molecular Weight
810.45
References & Citations
[1]Grassberger M, et al. Pimecrolimus -- an anti-inflammatory drug targeting the skin. Exp Dermatol. 2004 Dec;13 (12) :721-30.|[2]Grassberger M, et al. A novel anti-inflammatory drug, SDZ ASM 981, for the treatment of skin diseases: in vitro pharmacology. Br J Dermatol. 1999 Aug;141 (2) :264-73.|[3]Meingassner JG, et al. A novel anti-inflammatory drug, SDZ ASM 981, for the topical and oral treatment of skin diseases: in vivo pharmacology. Br J Dermatol. 1997 Oct;137 (4) :568-76.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Pimecrolimus

Pimecrolimus is a lactam and a macrolide.

CAS Number137071-32-0
PubChem CID6509979
IUPAC Name(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-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 FormulaC43H68ClNO11
Molecular Weight810.4
XLogP3.8
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count56
Formal Charge0
Complexity1440
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)Cl)/C)O)C)OC)OC)C)\C
InChI
InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
InChIKey
KASDHRXLYQOAKZ-XDSKOBMDSA-N
Chemical Structure
2D Structure
2D structure of Pimecrolimus
CAS: 137071-32-0
CID: 6509979
Formula: C43H68ClNO11
MW: 810.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight810.4
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass809.4480897
Monoisotopic Mass809.4480897
Topological Polar Surface Area158 Ų
Heavy Atom Count56
Formal Charge0
Complexity1440
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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