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SK1-I hydrochloride

CAT: 0013-GTR19187663-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187663-01Size:1 mg
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Description
SK1-I hydrochloride is the salt form of the selective sphingosine kinase 1 (SphK1) inhibitor SK1-I (BML-258) . This compound exhibits anti-leukemic activity by inhibiting tumor cell growth and inducing apoptosis in vitro, and has been utilized in research exploring cancer therapeutics and sphingolipid signaling pathways.
CAS Number
2366222-05-9
Product Name Alternative
BML258 hydrochloride, BML-258 hydrochloride
Field of Research
Pharmacology & Drug Discovery
Purity
99.80% (May vary between batches)
Smiles
C (=C/[C@@H] ([C@@H] (CO) NC) O) \C1=CC=C (CCCCC) C=C1.Cl
Molecular Formula
C17H28ClNO2
Molecular Weight
313.86
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SK1-I hydrochloride
CAS Number2366222-05-9
PubChem CID49793059
IUPAC Name(E,2R,3S)-2-(methylamino)-5-(4-pentylphenyl)pent-4-ene-1,3-diol;hydrochloride
Molecular FormulaC17H28ClNO2
Molecular Weight313.9
Topological Polar Surface Area52.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count21
Formal Charge0
Complexity260
SMILES
CCCCCC1=CC=C(C=C1)/C=C/[C@@H]([C@@H](CO)NC)O.Cl
InChI
InChI=1S/C17H27NO2.ClH/c1-3-4-5-6-14-7-9-15(10-8-14)11-12-17(20)16(13-19)18-2;/h7-12,16-20H,3-6,13H2,1-2H3;1H/b12-11+;/t16-,17+;/m1./s1
InChIKey
SGCJOKUPGVFNKS-UUCPMUBFSA-N
Chemical Structure
2D Structure
2D structure of SK1-I hydrochloride
CAS: 2366222-05-9
CID: 49793059
Formula: C17H28ClNO2
MW: 313.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass313.1808568
Monoisotopic Mass313.1808568
Topological Polar Surface Area52.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity260
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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