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CeMMEC1

CAT: 0931-T4345-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T4345-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
440662-09-9
Target
DNA/RNA Synthesis, Carboxypeptidase, Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic, Proteases/Proteasome, DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Purity
>99.99%
Bioactivity
CeMMEC1 is an inhibitor of BRD4, and also has a great affinity for TAF1 (IC50=0.9 μM) .
Smiles
Cn1cc(C(=O)Nc2ccc3OCCOc3c2)c2ccccc2c1=O
Molecular Formula
C19H16N2O4
Molecular Weight
336.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CeMMEC1
CAS Number440662-09-9
PubChem CID24152379
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxoisoquinoline-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
CN1C=C(C2=CC=CC=C2C1=O)C(=O)NC3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C19H16N2O4/c1-21-11-15(13-4-2-3-5-14(13)19(21)23)18(22)20-12-6-7-16-17(10-12)25-9-8-24-16/h2-7,10-11H,8-9H2,1H3,(H,20,22)
InChIKey
PEOQAZBGLOADFJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CeMMEC1
CAS: 440662-09-9
CID: 24152379
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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