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CHEBI:757872 - pafolacianine sodium

Default Structure
ChEBI IDCHEBI:757872
ChEBI Namepafolacianine sodium
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaNa.C61H63N9O17S4.Na.Na.Na
Net Charge0
Average Mass1414.449
Monoisotopic Mass1413.28155
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)nc(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C61H67N9O17S4.4Na/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55;;;;/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86);;;;/q;4*+1/p-4/t48-;;;;/m0..../s1
InChIKeyLRVBSDMJFVZFHH-NFVAJSDSSA-J
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
pafolacianine sodium (CHEBI:757872) has role antineoplastic agent (CHEBI:35610)
pafolacianine sodium (CHEBI:757872) is a phenylalanine derivative (CHEBI:25985)
Synonyms  Source
CytaluxChEMBL
OTL 0038 SODIUMChEMBL
OTL-0038 SODIUMChEMBL
OTL0038 SODIUMChEMBL
OTL-0038 TETRASODIUMChEMBL
OTL0038 TETRASODIUMChEMBL