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Chemical structure of Nintedanib esylate

GC36745

Nintedanib esylate

Also known as ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

Nintedanib esylate, as a kinase inhibitor, used for the treatment of non-small cell lung cancer suffered from first-pass metabolism which resulted in low oral bioavailability (~ 4·7%)

ChemicalCAS656247-18-6MW649.76FormulaC33H39N5O7S
CAS number
656247-18-6
Molecular weight
649.76
Formula
C33H39N5O7S
Solubility
DMSO： 92·85 mg/mL (142·90 mM and warming)
InChIKey
ZNMRDZZRAFJOKY-UHFFFAOYSA-N
Catalogue number
GC36745
Brand
GLPBIO
Computed properties PubChem CID 135476717 · TPSA 164 Ų · H-bond donors 3 · H-bond acceptors 10
TPSA
164 Ų
H-bond donors
3
H-bond acceptors
10
Rotatable bonds
9
Heavy atoms
46

SMILES CCS(=O)(=O)O.CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O

Computed descriptors from PubChem (CID 135476717), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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