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GSK778 (iBET-BD1)

CAT: 1568-C14410-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1568-C14410-01Size:1 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2451862-42-1
SKU
C14410-5mg
Target
Epigenetic Reader Domain
Applications
Epigenetics
Molecular Formula
C30H33N5O3
Additionnal Information
GSK778 (iBET-BD1) is a strong BD1 bromodomain inhibitor of the BET proteins, with IC50 value of 75 nM for BRD2 BD1, 41 nM for BRD3 BD1, 41 nM for BRD4 BD1, and 143 nM for BRDT BD1.
Storage Conditions
3 years -20°C powder

Chemical Information

4-(2-(Methoxymethyl)-1-((R)-1-phenylethyl)-8-((S)-pyrrolidin-3-ylmethoxy)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
CAS Number2451862-42-1
PubChem CID146018691
IUPAC Name4-[2-(methoxymethyl)-1-[(1R)-1-phenylethyl]-8-[[(3S)-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
Molecular FormulaC30H33N5O3
Molecular Weight511.6
XLogP4.2
Topological Polar Surface Area87.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity768
SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)COC)[C@H](C)C5=CC=CC=C5)OC[C@H]6CCNC6
InChI
InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1
InChIKey
ZORLJXWXFABTPZ-CTNGQTDRSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-(Methoxymethyl)-1-((R)-1-phenylethyl)-8-((S)-pyrrolidin-3-ylmethoxy)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
CAS: 2451862-42-1
CID: 146018691
Formula: C30H33N5O3
MW: 511.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.6
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass511.25833993
Monoisotopic Mass511.25833993
Topological Polar Surface Area87.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity768
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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