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Chemical structure of Oritinib

GC64770

Oritinib

Also known as N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Oritinib (SH-1028), an irreversible third-generation EGFR TKI, overcomes T790M-mediated resistance in non-small cell lung cancer· Oritinib (SH-1028), a mutant-selective inhibitor of EGFR kinase activity, inhibits EGFRWT, EGFRL858R, EGFRL861Q, EGFRL858R/T790M, EGFRd746-750 and EGFRd746-750/T790M kinases, with IC50s of 18, 0·7, 4, 0·1, 1·4 and 0·89 nM, respectively

ChemicalCAS2035089-28-0MW539.67FormulaC31H37N7O2
CAS number
2035089-28-0
Molecular weight
539.67
Formula
C31H37N7O2
InChIKey
PLUKVDOZEJBBIS-UHFFFAOYSA-N
Catalogue number
GC64770
Brand
GLPBIO
Computed properties PubChem CID 122666966 · XLogP 4.4 · TPSA 87.6 Ų · H-bond donors 2
XLogP
4.4
TPSA
87.6 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
10
Heavy atoms
40

SMILES CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=C4CCCCN4C5=CC=CC=C53)OC

Computed descriptors from PubChem (CID 122666966), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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