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SPL-IN-1

CAT: 0013-GTR19234617-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234617-01Size:50 mg
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Description
SPL-IN-1 (compound C17) is a potent dual-species inhibitor of sphingosine-1-phosphate lyase (SPL) . This small molecule is a valuable research tool for modulating sphingolipid metabolism in both cellular (in vitro) and animal (in vivo) models to study immune regulation, angiogenesis, and cancer biology.
CAS Number
353770-24-8
Field of Research
Pharmacology & Drug Discovery
Smiles
C (OCCC) (=O) C=1C2=C (SC1NC (CCCC (NC3=C (C (OCCC) =O) C4=C (S3) CCCCC4) =O) =O) CCCCC2
Molecular Formula
C31H42N2O6S2
Molecular Weight
602.8
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Spl-IN-1
CAS Number353770-24-8
PubChem CID4392514
IUPAC Namepropyl 2-[[5-oxo-5-[(3-propoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]pentanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Molecular FormulaC31H42N2O6S2
Molecular Weight602.8
XLogP8.4
Topological Polar Surface Area167
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count41
Formal Charge0
Complexity834
SMILES
CCCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CCCC(=O)NC3=C(C4=C(S3)CCCCC4)C(=O)OCCC
InChI
InChI=1S/C31H42N2O6S2/c1-3-18-38-30(36)26-20-12-7-5-9-14-22(20)40-28(26)32-24(34)16-11-17-25(35)33-29-27(31(37)39-19-4-2)21-13-8-6-10-15-23(21)41-29/h3-19H2,1-2H3,(H,32,34)(H,33,35)
InChIKey
FEJGEEADIIWSQK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spl-IN-1
CAS: 353770-24-8
CID: 4392514
Formula: C31H42N2O6S2
MW: 602.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.8
XLogP38.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass602.24842941
Monoisotopic Mass602.24842941
Topological Polar Surface Area167 Ų
Heavy Atom Count41
Formal Charge0
Complexity834
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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