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CD 161

CAT: 1410-M12418-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A potent, selective, orally bioavailable BET bromodomain inhibitor with IC50 of 7.2 and 28.2 nM for BRD4 BD2 and BRD4 BD1, respectively.
CAS Number
1627716-22-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
435.487
Molecular Formula
C26H21N5O2
Notes
Research use only, not for human use.
Receptor
Bromodomain

Chemical Information

4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CAS Number1627716-22-6
PubChem CID90395752
IUPAC Name4-(6-methoxy-2-methyl-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
Molecular FormulaC26H21N5O2
Molecular Weight435.5
XLogP5.2
Topological Polar Surface Area89.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity696
SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)NC4=NC(=NC(=C34)C5=CC=NC6=CC=CC=C56)C)OC
InChI
InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
InChIKey
AEANZCXROGPSBY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CAS: 1627716-22-6
CID: 90395752
Formula: C26H21N5O2
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass435.16952493
Monoisotopic Mass435.16952493
Topological Polar Surface Area89.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity696
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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