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CeMMEC2

CAT: 0013-GTR19197931-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197931-01Size:25 mg
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Description
CeMMEC2 is a novel small molecule BRD4 inhibitor that targets both BD1 and BD2 bromodomains. It is a useful chemical probe for epigenetic and transcriptional research in oncology, applicable in both in vitro binding assays and in vivo model studies.
CAS Number
902955-25-3
Field of Research
Epigenetics & Chromatin
Smiles
CC1=NN=C2C=CC (NCCC3=CCCCC3) =NN12
Molecular Formula
C14H19N5
Molecular Weight
257.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CeMMEC2
CAS Number902955-25-3
PubChem CID6623003
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Molecular FormulaC14H19N5
Molecular Weight257.33
XLogP2.5
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity330
SMILES
CC1=NN=C2N1N=C(C=C2)NCCC3=CCCCC3
InChI
InChI=1S/C14H19N5/c1-11-16-17-14-8-7-13(18-19(11)14)15-10-9-12-5-3-2-4-6-12/h5,7-8H,2-4,6,9-10H2,1H3,(H,15,18)
InChIKey
NCACTGQDGOLTBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CeMMEC2
CAS: 902955-25-3
CID: 6623003
Formula: C14H19N5
MW: 257.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight257.33
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass257.16404563
Monoisotopic Mass257.16404563
Topological Polar Surface Area55.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity330
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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