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BAY-850

CAT: 1410-M13325Size: 1 EachDry Ice: NoHazardous: No
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Description
BAY-850 (BAY 850, BAY850) is a potent, isoform selective, cellularly active ATAD2 bromodomain inhibitor with binding IC50 of 166 nM in TR-FRET assay.
CAS Number
2099142-76-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
654.252
Molecular Formula
C38H44ClN5O3
Notes
Research use only, not for human use.
Receptor
Bromodomain

Chemical Information

N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

BAY-850 is an organic molecular entity.

CAS Number2099142-76-2
PubChem CID129196931
IUPAC NameN-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
Molecular FormulaC38H44ClN5O3
Molecular Weight654.2
XLogP5.9
Topological Polar Surface Area125
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count47
Formal Charge0
Complexity1000
SMILES
CC1=CC=C(C=C1)[C@@H](C)NCC2=CC=C(O2)C3=CC(=C(C=C3OC)Cl)C(=O)N[C@H](CC4=CC=C(C=C4)C#N)CNC5CCC(CC5)N
InChI
InChI=1S/C38H44ClN5O3/c1-24-4-10-28(11-5-24)25(2)42-23-32-16-17-36(47-32)34-19-33(35(39)20-37(34)46-3)38(45)44-31(18-26-6-8-27(21-40)9-7-26)22-43-30-14-12-29(41)13-15-30/h4-11,16-17,19-20,25,29-31,42-43H,12-15,18,22-23,41H2,1-3H3,(H,44,45)/t25-,29?,30?,31-/m1/s1
InChIKey
BSISGUIVBKDTQO-JLXKDNNHSA-N
Chemical Structure
2D Structure
2D structure of N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CAS: 2099142-76-2
CID: 129196931
Formula: C38H44ClN5O3
MW: 654.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight654.2
XLogP35.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass653.3132680
Monoisotopic Mass653.3132680
Topological Polar Surface Area125 Ų
Heavy Atom Count47
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T14510BAY-850
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