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ST6GAL1-IN-1

CAT: 0804-HY-173496-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-173496-01Size:5 mg
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Description
ST6GAL1-IN-1 is an orally active selective ST6GAL1 inhibitor (IC50 = 20 μM) . ST6GAL1-IN-1 exhibits high antimetastatic potential, effectively inhibiting the migration of MDA-MB-231 cells at noncytotoxic concentrations. ST6GAL1-IN-1 can disrupt integrin sialylation in MDA-MB-231 cells. ST6GAL1-IN-1 inhibits tumor angiogenesis and cancer metastasis via the Integrin/VEGFR2-mediated signaling pathway. ST6GAL1-IN-1 effectively suppresses both tumor growth and cancer metastasis on the MDA-MB-231 xenograft model. ST6GAL1-IN-1 can be used for the study of Triple-negative breast cancer (TNBC) [1].
CAS Number
192876-13-4
UNSPSC
12352005
Target
Akt; Integrin; Sialyltransferase; VEGFR
Related Pathways
Cytoskeleton; Metabolic Enzyme/Protease; PI3K/Akt/mTOR; Protein Tyrosine Kinase/RTK
Applications
Cancer-programmed cell death
Field of Research
Cancer
Purity
99.22
Solubility
DMSO : 10 mg/mL (ultrasonic)
Smiles
C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCC(N[C@H](C(O)=O)CC3=CNC4=CC=CC=C34)=O)([H])[C@@]5([H])[C@@](CC1)([H])[C@@]6([C@](C[C@@H](CC6)O)([H])CC5)C
Molecular Formula
C35H50N2O4
Molecular Weight
562.78
References & Citations
[1]Chen WS, et al. Optimizing ST6GAL1 inhibition and selectivity using lithocholic acid-amino acid conjugates for antimetastatic and antiangiogenic agent development. Bioorg Chem. 2025 Jun 1;159:108401.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Tryptophanolithocholic acid is an organic molecular entity.

CAS Number192876-13-4
PubChem CID71718651
IUPAC Name(2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular FormulaC35H50N2O4
Molecular Weight562.8
XLogP7.7
Topological Polar Surface Area102
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity972
SMILES
C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C
InChI
InChI=1S/C35H50N2O4/c1-21(8-13-32(39)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30)27-11-12-28-26-10-9-23-19-24(38)14-16-34(23,2)29(26)15-17-35(27,28)3/h4-7,20-21,23-24,26-29,31,36,38H,8-19H2,1-3H3,(H,37,39)(H,40,41)/t21-,23-,24-,26+,27-,28+,29+,31+,34+,35-/m1/s1
InChIKey
ITOFPJRDSCGOSA-KZLRUDJFSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CAS: 192876-13-4
CID: 71718651
Formula: C35H50N2O4
MW: 562.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.8
XLogP37.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass562.37705808
Monoisotopic Mass562.37705808
Topological Polar Surface Area102 Ų
Heavy Atom Count41
Formal Charge0
Complexity972
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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