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Lithocholic amide-C2-N (didecane)

CAT: 0804-HY-178721Size: 1 EachDry Ice: NoHazardous: No
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Description
Lithocholic amide-C2-N (didecane) (Compound LC10) is a Lithocholic acid analogue. Lithocholic amide-C2-N (didecane) can form lipid nanoparticles spontaneously in the aqueous milieu, permeate through the skin, penetrate the deeper dermal layers, and exert anti-inflammatory effects against psoriasis-like chronic skin inflammations. Lithocholic amide-C2-N (didecane) can inhibit abnormal proliferation of keratinocytes, downregulate the mRNA expression of the psoriasis-associated receptor EphA2 and reduce serum levels of multiple pro-inflammatory factors such as IL-1α, IL-1β, and IFN-γ by inhibiting activation of the Th17/Th2 inflammatory pathway[1].
CAS Number
2768690-22-6
UNSPSC
12352005
Target
Drug Derivative; Ephrin Receptor; IFNAR; Interleukin Related
Related Pathways
Immunology/Inflammation; Others; Protein Tyrosine Kinase/RTK
Field of Research
Inflammation/Immunology
Smiles
C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCC(NCCN(CCCCCCCCCC)CCCCCCCCCC)=O)([H])[C@@]3([H])[C@@](CC1)([H])[C@@]4([C@](C[C@@H](CC4)O)([H])CC3)C
Molecular Formula
C46H86N2O2
Molecular Weight
699.19
References & Citations
[1]Rachamalla HK, et al. Skin-Permeable Nano-Lithocholic Lipidoid Efficiently Alleviates Psoriasis-like Chronic Skin Inflammations. ACS Appl Mater Interfaces. 2022 Apr 6;14 (13) :14859-14870.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EphA; IL-1

Chemical Information

(4R)-N-[2-(didecylamino)ethyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CAS Number2768690-22-6
PubChem CID168322722
IUPAC Name(4R)-N-[2-(didecylamino)ethyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
Molecular FormulaC46H86N2O2
Molecular Weight699.2
XLogP15.1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count25
Heavy Atom Count50
Formal Charge0
Complexity919
SMILES
CCCCCCCCCCN(CCCCCCCCCC)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C46H86N2O2/c1-6-8-10-12-14-16-18-20-33-48(34-21-19-17-15-13-11-9-7-2)35-32-47-44(50)27-22-37(3)41-25-26-42-40-24-23-38-36-39(49)28-30-45(38,4)43(40)29-31-46(41,42)5/h37-43,49H,6-36H2,1-5H3,(H,47,50)/t37-,38-,39-,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
IMZLXNOWENPGLY-RPXZJJFJSA-N
Chemical Structure
2D Structure
2D structure of (4R)-N-[2-(didecylamino)ethyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CAS: 2768690-22-6
CID: 168322722
Formula: C46H86N2O2
MW: 699.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.2
XLogP315.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count25
Exact Mass698.66892999
Monoisotopic Mass698.66892999
Topological Polar Surface Area52.6 Ų
Heavy Atom Count50
Formal Charge0
Complexity919
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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