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CBP bromodomain inhibitor

CAT: 1410-M13447Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M13447Size:1 Each
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Description
A potent, selective CBP bromodomain inhibitor with IC50 of 69 nM, displays exquisite selectivity over BRD4 (1) (IC50=18 uM) and the broader bromodomain family.
CAS Number
2161356-61-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
426.486
Molecular Formula
C22H20F2N4OS
Notes
Research use only, not for human use.
Receptor
Bromodomain

Chemical Information

5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
CAS Number2161356-61-0
PubChem CID132181651
IUPAC Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-1,3-benzothiazol-2-one
Molecular FormulaC22H20F2N4OS
Molecular Weight426.5
XLogP4.5
Topological Polar Surface Area66.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity655
SMILES
CN1C=C(C=N1)C2=C(C=C3C(=C2)CCCN3C4=CC5=C(C=C4)SC(=O)N5C)C(F)F
InChI
InChI=1S/C22H20F2N4OS/c1-26-12-14(11-25-26)16-8-13-4-3-7-28(18(13)10-17(16)21(23)24)15-5-6-20-19(9-15)27(2)22(29)30-20/h5-6,8-12,21H,3-4,7H2,1-2H3
InChIKey
WJHMCLBLUFFBIF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
CAS: 2161356-61-0
CID: 132181651
Formula: C22H20F2N4OS
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass426.13258877
Monoisotopic Mass426.13258877
Topological Polar Surface Area66.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity655
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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