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Chemical structure of ONX 0801 trisodium

GC61159

ONX 0801 trisodium

Also known as trisodium;(2R)-2-[[(4S)-4-carboxylato-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioate

ONX 0801 (BGC 945) trisodium is a thymidylate synthase (TS) inhibitor, targeted to α-folate receptor-overexpressing tumors

ChemicalCAS1097638-00-0MW713.58FormulaC32H30N5Na3O10
CAS number
1097638-00-0
Molecular weight
713.58
Formula
C32H30N5Na3O10
InChIKey
JMUBAMVCKZFETQ-GVNLSHJKSA-K
Catalogue number
GC61159
Brand
GLPBIO
Computed properties PubChem CID 136242346 · TPSA 244 Ų · H-bond donors 4 · H-bond acceptors 12
TPSA
244 Ų
H-bond donors
4
H-bond acceptors
12
Rotatable bonds
12
Heavy atoms
50

SMILES C#CCN([C@H]1CCC2=CC3=C(C=C12)C(=O)NC(=N3)CO)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]

Computed descriptors from PubChem (CID 136242346), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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