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(E) -SIS3

CAT: 0931-T3636-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T3636-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
521984-48-5
Target
TGF-beta/Smad
Related Pathways
Stem Cells
Purity
>99.99%
Bioactivity
(E) -SIS3 (SIS3) is a Smad3 inhibitor (IC50=3 μM) and is selective. (E) -SIS3 inhibits the differentiation of fibroblasts into myofibroblasts via TGF-β1.
Smiles
Cl.COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12
Molecular Formula
C28H27N3O3·HCl
Molecular Weight
489.99
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Sis3

SIS3 is a hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has a role as a Smad3 inhibitor. It contains a SIS3 free base(1+).

CAS Number521984-48-5
PubChem CID16079005
IUPAC Name(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one;hydrochloride
Molecular FormulaC28H28ClN3O3
Molecular Weight490.0
Topological Polar Surface Area56.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity724
SMILES
CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5.Cl
InChI
InChI=1S/C28H27N3O3.ClH/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31;/h4-12,14,16-17H,13,15,18H2,1-3H3;1H/b12-11+;
InChIKey
CDKIEBFIMCSCBB-CALJPSDSSA-N
Chemical Structure
2D Structure
2D structure of Sis3
CAS: 521984-48-5
CID: 16079005
Formula: C28H28ClN3O3
MW: 490.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass489.1819195
Monoisotopic Mass489.1819195
Topological Polar Surface Area56.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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