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CYM50308

CAT: 0013-GTR19156230-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19156230-02Size:1 g
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Description
CYM50308 is a high affinity agonist of sphingosine-1-phosphate receptor 4 (S1P4-R) (EC50: 56 nM) . CYM50308 has no activity at S1P1-R, S1P2-R and S1P3-R subtypes at concentrations up to 25 μM and it shows 37-fold more selective for S1P4-R than S1P5-R. (In Vitro) :The disclosed lead molecule CYM50308 (Compound 24f) displays low nanomolar S1P4-R agonist activity and exquisite selectivity over the other S1P-Rs subtypes. Noteworthy, CYM50308 provides a valuable pharmacological tool to explore the effects of the S1P4-R signaling cascade and elucidate the molecular basis of the in vivo receptor function.
CAS Number
1345858-76-5
Purity
>98% (HPLC)
Solubility
DMSO:12 mg/mL (29.60 mM; Need ultrasonic)
Smiles
O=C1N (C) /C (S/C1=C\C2=C (C) N (C3=CC=C (F) C=C3F) C (C) =C2) =N/CCOC
Molecular Formula
C20H21F2N3O2S
Molecular Weight
405.46
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
CAS Number1345858-76-5
PubChem CID49835928
IUPAC Name(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.5
XLogP3.7
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity645
SMILES
CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C)/C=C\3/C(=O)N(C(=NCCOC)S3)C
InChI
InChI=1S/C20H21F2N3O2S/c1-12-9-14(13(2)25(12)17-6-5-15(21)11-16(17)22)10-18-19(26)24(3)20(28-18)23-7-8-27-4/h5-6,9-11H,7-8H2,1-4H3/b18-10-,23-20?
InChIKey
BKQZKTRCUAWRHT-ONBPWHQPSA-N
Chemical Structure
2D Structure
2D structure of (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
CAS: 1345858-76-5
CID: 49835928
Formula: C20H21F2N3O2S
MW: 405.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.5
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass405.13225442
Monoisotopic Mass405.13225442
Topological Polar Surface Area72.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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