pafolacianine (CHEBI:756901)

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CHEBI:756901 - pafolacianine

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ChEBI ID	CHEBI:756901
ChEBI Name	pafolacianine
Stars
Last Modified	30 June 2026
Submitter	ChEMBL
Downloads	Molfile

Formula	H.C61H63N9O17S4.H.H.H
Net Charge	0
Average Mass	1326.521
Monoisotopic Mass	1325.35378
SMILES	CC1(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.[H+].[H+].[H+].[H+]
InChI	InChI=1S/C61H67N9O17S4/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)/t48-/m0/s1
InChIKey	PDXNSXLPXJFETD-DYVQZXGMSA-N

Roles Classification

antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	pafolacianine (CHEBI:756901) has role antineoplastic agent (CHEBI:35610)
	pafolacianine (CHEBI:756901) is a phenylalanine derivative (CHEBI:25985)

Synonyms	Source
OTL 0038	ChEMBL
OTL-0038	ChEMBL
OTL0038	ChEMBL
OTL 38	ChEMBL
OTL-38	ChEMBL
OTL38	ChEMBL