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CDK12-IN-E9

CAT: 0804-HY-117203A-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-117203A-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CDK12-IN-E9 is a potent and selective covalent CDK12 inhibitor and a non-covalent CDK9 inhibitor, while avoiding ABC transporter-mediated efflux. CDK12-IN-E9 has weak binding ability to CDK7/CyclinH complex with an IC50> 1 μM[1].
CAS Number
2020052-55-3
Product Name Alternative
(1α,1'S,4β)-AZD3293; (1α,1'S,4β)-LY3314814
UNSPSC
12352005
Target
CDK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cdk12-in-e9.html
Purity
99.71
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
C=CC(NC1=CC=CC(NC2=CC(N3[C@H](CCO)CCCC3)=NC4=C(CC)C=NN24)=C1)=O
Molecular Formula
C24H30N6O2
Molecular Weight
434.53
References & Citations
[1]Gao Y, et al. Overcoming Resistance to the THZ Series of Covalent Transcriptional CDK Inhibitors. Cell Chem Biol. 2018 Feb 15;25 (2) :135-142.e5.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CDK12; CDK2; CDK7; CDK9

Chemical Information

Cdk12-IN-E9
CAS Number2020052-55-3
PubChem CID122596923
IUPAC NameN-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC24H30N6O2
Molecular Weight434.5
XLogP3.8
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity634
SMILES
CCC1=C2N=C(C=C(N2N=C1)NC3=CC(=CC=C3)NC(=O)C=C)N4CCCC[C@H]4CCO
InChI
InChI=1S/C24H30N6O2/c1-3-17-16-25-30-22(26-18-8-7-9-19(14-18)27-23(32)4-2)15-21(28-24(17)30)29-12-6-5-10-20(29)11-13-31/h4,7-9,14-16,20,26,31H,2-3,5-6,10-13H2,1H3,(H,27,32)/t20-/m0/s1
InChIKey
CDCHESFKYUNJPV-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Cdk12-IN-E9
CAS: 2020052-55-3
CID: 122596923
Formula: C24H30N6O2
MW: 434.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.5
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass434.24302422
Monoisotopic Mass434.24302422
Topological Polar Surface Area94.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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