Pafolacianine Sodium

Overview

Pafolacianine Sodium is a small molecule active pharmaceutical ingredient (ChEMBL CHEMBL4594383).

Chemical identity

IUPAC name

tetrasodium;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate

Canonical SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)OC6=CC=C(C=C6)C[C@@H](C(=O)[O-])NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)N=C(N9)N)CCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]

InChIKey

LRVBSDMJFVZFHH-NFVAJSDSSA-J