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Chemical structure of THZ1 2HCl

GC25996

THZ1 2HCl

Also known as N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;dihydrochloride

THZ1 is a covalent CDK7 inhibitor which has the unprecedented ability to target a remote cysteine residue located outside of the canonical kinase domain, providing an unanticipated means of achieving selectivity for CDK7

ChemicalCAS2095433-94-4MW638.97FormulaC31H30Cl3N7O2
CAS number
2095433-94-4
Molecular weight
638.97
Formula
C31H30Cl3N7O2
Solubility
DMSO： 100 mg/mL (156·50 mM);Water： Insoluble;Ethanol： Insoluble
InChIKey
AJTGQOACYBCREM-QVLKBJGCSA-N
Catalogue number
GC25996
Brand
GLPBIO
Computed properties PubChem CID 129896819 · TPSA 115 Ų · H-bond donors 6 · H-bond acceptors 6
TPSA
115 Ų
H-bond donors
6
H-bond acceptors
6
Rotatable bonds
9
Heavy atoms
43

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.Cl.Cl

Computed descriptors from PubChem (CID 129896819), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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