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Setin-1

CAT: 0013-GTR19199368-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199368-01Size:25 mg
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Description
Setin-1 is a potent and selective small molecule inhibitor of the histone methyltransferase G9a (EHMT2) . It is widely used in epigenetic research to probe the biological functions of G9a in both cellular (in vitro) and animal (in vivo) models of cancer, neurological disorders, and development.
CAS Number
1313802-67-3
Field of Research
Epigenetics & Chromatin
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
Storage Conditions
-20°C
Notes
For research use only.

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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