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GNE-781 25mg

CAT: 0628-A19798-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A19798-25Size:25 mg
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CAS Number
1936422-33-1

Chemical Information

Gne-781

has antineoplastic activity; inhibits the bromodomain of p300-CBP protein; structure in first source

CAS Number1936422-33-1
PubChem CID132275066
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
Molecular FormulaC27H33F2N7O2
Molecular Weight525.6
XLogP2.7
Topological Polar Surface Area80.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity833
SMILES
CNC(=O)N1CCC2=C(C1)C(=NN2C3CCOCC3)N4CCCC5=CC(=C(C=C54)C(F)F)C6=CN(N=C6)C
InChI
InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
InChIKey
CQCWHSDMJBAGDC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gne-781
CAS: 1936422-33-1
CID: 132275066
Formula: C27H33F2N7O2
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass525.26637965
Monoisotopic Mass525.26637965
Topological Polar Surface Area80.5 Ų
Heavy Atom Count38
Formal Charge0
Complexity833
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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Alternative Products

CatalogName
BA4661-5.1GNE-781
BG166815GNE 781
451392-01GNE-781 discontinued
TRC-B702144-250MGN-Boc Desmethylaminoformyl GNE-781

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