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I-BRD9

CAT: 0931-T6859-04Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T6859-04Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1714146-59-4
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Purity
0.9951
Bioactivity
I-BRD9 (GSK602) is the first selective cellular inhibitor for BRD9 with pIC50 of 7.3.
Smiles
CCn1cc(-c2cccc(c2)C(F)(F)F)c2sc(cc2c1=O)C(=N)NC1CCS(=O)(=O)CC1
Molecular Formula
C22H22F3N3O3S2
Molecular Weight
497.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

I-Brd9
CAS Number1714146-59-4
PubChem CID91668541
IUPAC NameN'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Molecular FormulaC22H22F3N3O3S2
Molecular Weight497.6
XLogP2.9
Topological Polar Surface Area129
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity915
SMILES
CCN1C=C(C2=C(C1=O)C=C(S2)C(=NC3CCS(=O)(=O)CC3)N)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
InChIKey
WRUWGLUCNBMGPS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of I-Brd9
CAS: 1714146-59-4
CID: 91668541
Formula: C22H22F3N3O3S2
MW: 497.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.6
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass497.10546841
Monoisotopic Mass497.10546841
Topological Polar Surface Area129 Ų
Heavy Atom Count33
Formal Charge0
Complexity915
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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CatalogName
B6169-25I-BRD9

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