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Chemical structure of TG 100801 Hydrochloride

GC37773

TG 100801 Hydrochloride

Also known as [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] benzoate;hydrochloride

TG 100801 Hydrochloride is a prodrug that generates TG 100572 by de-esterification in development to treat age-related macular degeneration· TG 100572 is a multi-targeted kinase inhibitor which inhibits receptor tyrosine kinases and Src kinases; has IC50s of 2, 7, 2, 16, 13, 5, 0·5, 6, 0·1, 0·4, 1, 0·2 for VEGFR1, VEGFR2, FGFR1, FGFR2, PDGFRβ, Fgr, Fyn, Hck, Lck, Lyn, Src, Yes, respectively

ChemicalCAS1018069-81-2MW616.54FormulaC33H31Cl2N5O3
CAS number
1018069-81-2
Molecular weight
616.54
Formula
C33H31Cl2N5O3
Solubility
DMSO： 5 mg/mL (8·11 mM)
InChIKey
VLWKPMDUDFMWBO-UHFFFAOYSA-N
Catalogue number
GC37773
Brand
GLPBIO
Computed properties PubChem CID 24823568 · TPSA 89.5 Ų · H-bond donors 2 · H-bond acceptors 8
TPSA
89.5 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
10
Heavy atoms
43

SMILES CC1=CC(=CC2=C1N=C(N=N2)NC3=CC=C(C=C3)OCCN4CCCC4)C5=C(C=CC(=C5)OC(=O)C6=CC=CC=C6)Cl.Cl

Computed descriptors from PubChem (CID 24823568), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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