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BI-3812

CAT: 0931-T14561-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T14561-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2166387-64-8
Target
Bcl-2 Family, Bcl-6
Related Pathways
Immunology/Inflammation, Apoptosis
Purity
0.9979
Bioactivity
BI-3812 is an inhibitor of BCL6. Which inhibiting the BTB domain of BCL6 (IC50: 3 nM) . BI-3812 also has antitumor activity.
Smiles
CNC(=O)COc1cc2cc(Nc3nc(ncc3Cl)N3CCC(CC3)C(=O)N(C)C)cc(OC)c2n(C)c1=O
Molecular Formula
C26H32ClN7O5
Molecular Weight
558.03
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CAS Number2166387-64-8
PubChem CID134691741
IUPAC Name1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
Molecular FormulaC26H32ClN7O5
Molecular Weight558.0
XLogP2.2
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity928
SMILES
CNC(=O)COC1=CC2=CC(=CC(=C2N(C1=O)C)OC)NC3=NC(=NC=C3Cl)N4CCC(CC4)C(=O)N(C)C
InChI
InChI=1S/C26H32ClN7O5/c1-28-21(35)14-39-20-11-16-10-17(12-19(38-5)22(16)33(4)25(20)37)30-23-18(27)13-29-26(31-23)34-8-6-15(7-9-34)24(36)32(2)3/h10-13,15H,6-9,14H2,1-5H3,(H,28,35)(H,29,30,31)
InChIKey
XCGYXEVLQIIEJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CAS: 2166387-64-8
CID: 134691741
Formula: C26H32ClN7O5
MW: 558.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.0
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass557.2153448
Monoisotopic Mass557.2153448
Topological Polar Surface Area129 Ų
Heavy Atom Count39
Formal Charge0
Complexity928
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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