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S1P5-IN-15

CAT: 0013-GTR19216141Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19216141Size:5 mg
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Description
S1P5-IN-15 is a potent, selective, orally active and brain-penetrant S1P5 antagonist with IC50 of 0.1 nM, no effect on S1P1-4.
CAS Number
1621065-22-2
Purity
0.98
Smiles
N1 (CC2=C3C (C=CC=C3) =C (C) C=C2O[C@@H]2CC[C@@H] (C (C) (C) C) CC2) CCC (C (O) =O) CC1
Molecular Formula
C28H39NO3
Molecular Weight
437.614168405533
Notes
For research use only.

Chemical Information

1-((2-((1r,4r)-4-Tert-butylcyclohexyloxy)-4-methylnaphthalen-1-yl)methyl)piperidine-4-carboxylic acid
CAS Number1621065-22-2
PubChem CID77846592
IUPAC Name1-[[2-(4-tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
Molecular FormulaC28H39NO3
Molecular Weight437.6
XLogP4.3
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity613
SMILES
CC1=CC(=C(C2=CC=CC=C12)CN3CCC(CC3)C(=O)O)OC4CCC(CC4)C(C)(C)C
InChI
InChI=1S/C28H39NO3/c1-19-17-26(32-22-11-9-21(10-12-22)28(2,3)4)25(24-8-6-5-7-23(19)24)18-29-15-13-20(14-16-29)27(30)31/h5-8,17,20-22H,9-16,18H2,1-4H3,(H,30,31)
InChIKey
KVRMGFKQCUEJMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((2-((1r,4r)-4-Tert-butylcyclohexyloxy)-4-methylnaphthalen-1-yl)methyl)piperidine-4-carboxylic acid
CAS: 1621065-22-2
CID: 77846592
Formula: C28H39NO3
MW: 437.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.6
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass437.29299411
Monoisotopic Mass437.29299411
Topological Polar Surface Area49.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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