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CT1-3

CAT: 0931-T62822-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62822-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2460738-32-1
Target
Others, Apoptosis, Bcl-2 Family, JNK
Related Pathways
Apoptosis, MAPK, Others
Bioactivity
CT1-3 is a potent anti-cancer agent. CT1-3 regulates the JNK/Bcl-2/Bax/XIAP pathway, which induces mitochondria-mediated apoptosis. CT1-3 regulates the E-cadherin/Snail axis to inhibit epithelial mesenchymal transition (EMT) potentials in human cancer cells (HCCs) and suppresses tumourigenesis. CT1-3 has anti-tumour effects in mouse models and does not show significant hepatotoxicity or nephrotoxicity.
Smiles
O(CCS(CCCCN=C=S)=O)C1=C(C=C(CC=C)C=C1)C2=CC(CC=C)=CC=C2O
Molecular Formula
C25H29NO3S2
Molecular Weight
455.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[2-[2-(4-Isothiocyanatobutylsulfinyl)ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
CAS Number2460738-32-1
PubChem CID156548454
IUPAC Name2-[2-[2-(4-isothiocyanatobutylsulfinyl)ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
Molecular FormulaC25H29NO3S2
Molecular Weight455.6
XLogP6.4
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count31
Formal Charge0
Complexity620
SMILES
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OCCS(=O)CCCCN=C=S
InChI
InChI=1S/C25H29NO3S2/c1-3-7-20-9-11-24(27)22(17-20)23-18-21(8-4-2)10-12-25(23)29-14-16-31(28)15-6-5-13-26-19-30/h3-4,9-12,17-18,27H,1-2,5-8,13-16H2
InChIKey
DCYRFSQCNZBYOA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[2-[2-(4-Isothiocyanatobutylsulfinyl)ethoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
CAS: 2460738-32-1
CID: 156548454
Formula: C25H29NO3S2
MW: 455.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.6
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass455.15888613
Monoisotopic Mass455.15888613
Topological Polar Surface Area110 Ų
Heavy Atom Count31
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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