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Chemical structure of HJB97

GC33211

HJB97

Also known as 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-N-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

HJB97 is a high-affinity BET inhibitor with Kis of 0·9 nM (BRD2 BD1), 0·27 nM (BRD2 BD2), 0·18 nM (BRD3 BD1), 0·21 nM (BRD3 BD2), 0·5 nM (BRD4 BD1), 1·0 nM (BRD4 BD2), respectively· HJB97 is employed for the design of potential PROTAC BET degrader and has antitumor activity

ChemicalCAS2093391-24-1MW500.55FormulaC26H28N8O3
CAS number
2093391-24-1
Molecular weight
500.55
Formula
C26H28N8O3
Solubility
DMSO ： 30 mg/mL (59·93 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
JNYHQYRTYFSMSQ-UHFFFAOYSA-N
Catalogue number
GC33211
Brand
GLPBIO
Computed properties PubChem CID 135397673 · XLogP 3.9 · TPSA 136 Ų · H-bond donors 3
XLogP
3.9
TPSA
136 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
37

SMILES CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NC

Computed descriptors from PubChem (CID 135397673), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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