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GSK040

CAT: 0931-T63418-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T63418-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2752331-09-0
Target
Epigenetic Reader Domain, Others
Related Pathways
Chromatin/Epigenetic, Others
Bioactivity
GSK040, a potent and highly selective inhibitor of BET BD2, exhibits a pIC50 of 8.3, demonstrating over 5000-fold selectivity against BET BD1 (pIC50=4.6) . This compound is primarily utilized in oncology and immunology research [1].This compound is unstable in powder form and other related salt forms are recommended.
Smiles
N([C@@H](C(NC)=O)[C@@H]1CCOCC1)(C(=O)C=2C=C(C)C(=O)N(C)C2)C[C@H](C3=CC=CC=C3)C4=CC=CC=N4
Molecular Formula
C29H34N4O4
Molecular Weight
502.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide
CAS Number2752331-09-0
PubChem CID156613426
IUPAC Name1,5-dimethyl-N-[(1R)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]-6-oxo-N-[(2S)-2-phenyl-2-pyridin-2-ylethyl]pyridine-3-carboxamide
Molecular FormulaC29H34N4O4
Molecular Weight502.6
XLogP2.3
Topological Polar Surface Area91.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity888
SMILES
CC1=CC(=CN(C1=O)C)C(=O)N(C[C@H](C2=CC=CC=C2)C3=CC=CC=N3)[C@H](C4CCOCC4)C(=O)NC
InChI
InChI=1S/C29H34N4O4/c1-20-17-23(18-32(3)28(20)35)29(36)33(26(27(34)30-2)22-12-15-37-16-13-22)19-24(21-9-5-4-6-10-21)25-11-7-8-14-31-25/h4-11,14,17-18,22,24,26H,12-13,15-16,19H2,1-3H3,(H,30,34)/t24-,26-/m1/s1
InChIKey
MDCZQITXTAMNNV-AOYPEHQESA-N
Chemical Structure
2D Structure
2D structure of 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide
CAS: 2752331-09-0
CID: 156613426
Formula: C29H34N4O4
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass502.25800558
Monoisotopic Mass502.25800558
Topological Polar Surface Area91.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity888
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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