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CeMMEC13

CAT: 0931-T6801-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T6801-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1790895-25-8
Target
Carboxypeptidase, DNA/RNA Synthesis
Related Pathways
DNA Damage/DNA Repair, Proteases/Proteasome, Cell Cycle/Checkpoint
Purity
0.9852
Bioactivity
CeMMEC13 is an isoquinolinone that selectively inhibits the second bromodomain of TAF1 (IC50 = 2.1 μM) .
Smiles
Cn1c2ccccc2c(cc1=O)C(=O)Nc1ccc2OCCOc2c1
Molecular Formula
C19H16N2O4
Molecular Weight
336.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CeMMEC13
CAS Number1790895-25-8
PubChem CID110694558
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxoquinoline-4-carboxamide
Molecular FormulaC19H16N2O4
Molecular Weight336.3
XLogP1.8
Topological Polar Surface Area67.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity576
SMILES
CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C19H16N2O4/c1-21-15-5-3-2-4-13(15)14(11-18(21)22)19(23)20-12-6-7-16-17(10-12)25-9-8-24-16/h2-7,10-11H,8-9H2,1H3,(H,20,23)
InChIKey
NXKBPGZQDHACPZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CeMMEC13
CAS: 1790895-25-8
CID: 110694558
Formula: C19H16N2O4
MW: 336.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.3
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass336.11100700
Monoisotopic Mass336.11100700
Topological Polar Surface Area67.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity576
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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CatalogName
C13349-5mgCeMMEC13
HY-101088RCeMMEC13 (Standard)
A16355-5CeMMEC13 5mg
A16355-50CeMMEC13 50mg
A16355-25CeMMEC13 25mg
A16355-10CeMMEC13 10mg
A16355-2CeMMEC13 2mg
A16355-100CeMMEC13 100mg
A16355-10mM-DCeMMEC13 10mM * 1mL in DMSO

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