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Chemical structure of BX 795 hydrochloride

GB40134

BX 795 hydrochloride

Also known as N-[3-[[5-iodo-4-[3-(thiophene-2-carbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide;hydrochloride

The hydrochloride salt form of BX 795, whichwas initially developed as a PDPK1 inhibitor· Recent study highlighted on its bioactivitiy as a potent and relatively specific inhibitor of TBK1 and closely related IKKε, with IC50 values to be 6, 41, and 111 nM for TBK1, IKKε and PDPK1 respectively

ChemicalCAS1472611-45-2MW627.93FormulaC23H26IN7O2S·HCl
CAS number
1472611-45-2
Molecular weight
627.93
Formula
C23H26IN7O2S·HCl
InChIKey
KDSWLWHEZMPRTQ-UHFFFAOYSA-N
Catalogue number
GB40134
Brand
GLPBIO
Computed properties PubChem CID 117065362 · TPSA 140 Ų · H-bond donors 5 · H-bond acceptors 7
TPSA
140 Ų
H-bond donors
5
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
35

SMILES C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4=CC=CS4)I.Cl

Computed descriptors from PubChem (CID 117065362), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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