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THZ2

CAT: 0804-HY-12280-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12280-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
THZ2 is a potent and selective CDK7 inhibitor with an IC50 of 13.9 nM.
CAS Number
1604810-84-5
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
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/THZ2.html
Purity
99.03
Solubility
DMSO : 21.67 mg/mL (ultrasonic)
Smiles
O=C(NC1=CC=CC(NC2=NC=C(Cl)C(C3=CNC4=C3C=CC=C4)=N2)=C1)C5=CC=CC(NC(/C=C/CN(C)C)=O)=C5
Molecular Formula
C31H28ClN7O2
Molecular Weight
566.05
Precautions
H302, H315, H319, H335
References & Citations
[1]Wang Y, et al. CDK7-Dependent Transcriptional Addiction in Triple-Negative Breast Cancer. Cell. 2015 Sep 24;163 (1) :174-186.
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
CDK1; CDK2; CDK5; CDK7; CDK8; CDK9

Chemical Information

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CAS Number1604810-84-5
PubChem CID78357763
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
Molecular FormulaC31H28ClN7O2
Molecular Weight566.1
XLogP4.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity904
SMILES
CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
InChI
InChI=1S/C31H28ClN7O2/c1-39(2)15-7-14-28(40)35-21-9-5-8-20(16-21)30(41)36-22-10-6-11-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-13-4-3-12-24(25)27/h3-14,16-19,33H,15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b14-7+
InChIKey
FONRCZUZCHXWBD-VGOFMYFVSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CAS: 1604810-84-5
CID: 78357763
Formula: C31H28ClN7O2
MW: 566.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.1
XLogP34.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass565.1993009
Monoisotopic Mass565.1993009
Topological Polar Surface Area115 Ų
Heavy Atom Count41
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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