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SR12418

CAT: 0013-GTR19185456-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185456-01Size:1 mg
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Description
SR12418 is a synthetic REV-ERBα/β dual ligand that potently suppresses IL-17A production and Th17 cell differentiation. This activity makes it a valuable research tool for investigating autoimmune pathologies, including experimental models of encephalomyelitis and inflammatory bowel disease.
CAS Number
1801185-08-9
Product Name Alternative
SR 12418, SR-12418
Field of Research
Cell Biology, Immunology & Inflammation, Metabolism Research
Purity
99.96% (May vary between batches)
Solubility
DMSO:80 mg/mL (165.44 mM) ;10% DMSO+40% PEG300+5% Tween-80+45% Saline:3.3 mg/mL (6.82 mM)
Smiles
C (=O) (N1[C@H] (COC2=CC=C (OC (C) (C) C) C=C2) CC=3C (C1) =CC=C (F) C3) C=4C5=C (C=CC4) C=CC=C5
Molecular Formula
C31H30FNO3
Molecular Weight
483.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-(3-((4-(tert-Butoxy)phenoxy)methyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)(naphthalen-1-yl)methanone
CAS Number1801185-08-9
PubChem CID91820666
IUPAC Name[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
Molecular FormulaC31H30FNO3
Molecular Weight483.6
XLogP6.9
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity730
SMILES
CC(C)(C)OC1=CC=C(C=C1)OC[C@@H]2CC3=C(CN2C(=O)C4=CC=CC5=CC=CC=C54)C=CC(=C3)F
InChI
InChI=1S/C31H30FNO3/c1-31(2,3)36-27-15-13-26(14-16-27)35-20-25-18-23-17-24(32)12-11-22(23)19-33(25)30(34)29-10-6-8-21-7-4-5-9-28(21)29/h4-17,25H,18-20H2,1-3H3/t25-/m0/s1
InChIKey
JIWBEKKHQWSDNN-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of (S)-(3-((4-(tert-Butoxy)phenoxy)methyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)(naphthalen-1-yl)methanone
CAS: 1801185-08-9
CID: 91820666
Formula: C31H30FNO3
MW: 483.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.6
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass483.22097198
Monoisotopic Mass483.22097198
Topological Polar Surface Area38.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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