Name: bio-THZ1
Rating: 5 (10 reviews)

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HIT ID:HIT212671057
Cas No:1604811-14-4
常用名:bio-THZ1
IUPAC:4-[(2E)-4-[(3-{[(2-{2-[2-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethoxy)ethoxy]ethoxy}ethyl)carbamoyl]amino}propyl)(methyl)amino]but-2-enamido]-N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
IUPAC:4-[(2E)-4-[(3-{[(2-{2-[2-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethoxy)ethoxy]ethoxy}ethyl)carbamoyl]amino}propyl)(methyl)amino]but-2-enamido]-N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
InChI key:ARPCJVVFIKPHFA-SFDVBDGFSA-N

分子式:C52H65ClN12O8S
分子量:1053.68
氢键供体数 (HBD):9
氢键受体数 (HBA):12
LogP:4.2004867
SMILES:[H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCNC(=O)NCCCN(C)C\C=C\C(=O)Nc3ccc(cc3)C(=O)Nc3cccc(Nc4ncc(Cl)c(n4)-c4c[nH]c5ccccc45)c3)[C@@]1([H])NC(=O)N2
SMILES:[H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCNC(=O)NCCCN(C)C\C=C\C(=O)Nc3ccc(cc3)C(=O)Nc3cccc(Nc4ncc(Cl)c(n4)-c4c[nH]c5ccccc45)c3)[C@@]1([H])NC(=O)N2

bio-THZ1 is a biotinylated version of THZ1. THZ1 is a selective and irreversibly covalent CDK7 inhibitor (IC50: 3.2 nM).

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