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THZ-1

CAT: 0013-GTR19162992-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19162992-02Size:500 mg
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Description
A potent, selective, covalent CDK7 inhibitor with IC50 of 3.2 nM; also weakly inhibits CDK12 with IC50 of 250 nM; displays broad-based activity a subset of cancer cell lines with IC50s of <200 nM; causes decreased cellular proliferation and an increase in apoptotic index (MCL-1, XIAP), disproportionally affects transcription of RUNX1 in Jurkat T-ALL cells; demonstrates efficacy against primary leukemia cells and in a bioluminescent xenografted model at 10mg/kg.
CAS Number
1604810-83-4
Product Name Alternative
CDK7 inhibitor
Purity
>98% (HPLC)
Solubility
DMSO: ≥ 27 mg/mL
Smiles
CN (C) CC=CC (=O) NC1=CC=C (C=C1) C (=O) NC2=CC=CC (=C2) NC3=NC=C (C (=N3) C4=CNC5=CC=CC=C54) Cl
Molecular Formula
C31H28ClN7O2
Molecular Weight
566.0527
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
Benzamide, N-[3-[[5-chloro-4- (1H-indol-3-yl) -2-pyrimidinyl]amino]phenyl]-4-[[ (2E) -4- (dimethylamino) -1-oxo-2-buten-1-yl]amino]-

Chemical Information

Thz1

THZ1 is a member of the class of indoles that is 1H-indole substituted by a 5-chloro-2-[3-(4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzamido)anilino]pyrimidin-4-yl group at position 3. It is a selective and potent covalent inhibitor of CDK7 that exhibits anti-proliferative effects in cancer cell lines. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a secondary carboxamide, a member of benzamides, a member of indoles, an organochlorine compound, an aminopyrimidine and an enamide.

CAS Number1604810-83-4
PubChem CID73602827
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(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
Complexity896
SMILES
CN(C)C/C=C/C(=O)NC1=CC=C(C=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)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+
InChIKey
OBJNFLYHUXWUPF-IZZDOVSWSA-N
Chemical Structure
2D Structure
2D structure of Thz1
CAS: 1604810-83-4
CID: 73602827
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
Complexity896
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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