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Chemical structure of Bosutinib isomer

GC74759

Bosutinib isomer

Also known as 4-(3,5-dichloro-4-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

Bosutinib isomer is a ligand or inhibitor with high binding affinity for both Wee1 and Wee2, with Kd values of 43·7 ± 10·0 and 4·7 ± 2·3 nM, respectively

ChemicalCAS1391063-17-4MW530.45FormulaC26H29Cl2N5O3
CAS number
1391063-17-4
Molecular weight
530.45
Formula
C26H29Cl2N5O3
Solubility
DMSO: 50 mg/mL (94·26 mM; ultrasonic and warming and heat to 60°C)
InChIKey
YCLIWTLPTXAGPQ-UHFFFAOYSA-N
Catalogue number
GC74759
Brand
GLPBIO
Computed properties PubChem CID 60202320 · XLogP 5.4 · TPSA 82.9 Ų · H-bond donors 1
XLogP
5.4
TPSA
82.9 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
9
Heavy atoms
36

SMILES CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C(=C4)Cl)OC)Cl)C#N)OC

Computed descriptors from PubChem (CID 60202320), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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