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Setin-1

CAT: 0931-T26188-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26188-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1313802-67-3
Target
Others, Histone Methyltransferase
Related Pathways
Chromatin/Epigenetic, Others
Bioactivity
Setin-1 is the most potent Set7 inhibitor that acts by inhibiting the KMTase G9a.
Smiles
C(NC1=CC(C(O)=O)=CC=C1)C=2C=C(N3C=4C(=C(C=CC4)C5=CC=C(C(F)(F)F)C=C5)C=C3)C=CC2
Molecular Formula
C29H21F3N2O2
Molecular Weight
486.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Setin-1
CAS Number1313802-67-3
PubChem CID53303486
IUPAC Name3-[[3-[4-[4-(trifluoromethyl)phenyl]indol-1-yl]phenyl]methylamino]benzoic acid
Molecular FormulaC29H21F3N2O2
Molecular Weight486.5
XLogP7.2
Topological Polar Surface Area54.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity739
SMILES
C1=CC(=CC(=C1)N2C=CC3=C(C=CC=C32)C4=CC=C(C=C4)C(F)(F)F)CNC5=CC=CC(=C5)C(=O)O
InChI
InChI=1S/C29H21F3N2O2/c30-29(31,32)22-12-10-20(11-13-22)25-8-3-9-27-26(25)14-15-34(27)24-7-1-4-19(16-24)18-33-23-6-2-5-21(17-23)28(35)36/h1-17,33H,18H2,(H,35,36)
InChIKey
XPJOGIGKCTXMJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Setin-1
CAS: 1313802-67-3
CID: 53303486
Formula: C29H21F3N2O2
MW: 486.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.5
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass486.15551240
Monoisotopic Mass486.15551240
Topological Polar Surface Area54.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity739
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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