PAFOLACIANINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C61H63N9O17S4.4H
Molecular Weight	1326.495
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	3
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H+].[H+].[H+].[H+].CC1(C)\C(=C/C=C2\CCCC(\C=C\C3=[N+](CCCCS([O-])(=O)=O)C4=C(C=C(C=C4)S([O-])(=O)=O)C3(C)C)=C2OC5=CC=C(C[C@H](NC(=O)C6=CC=C(NCC7=NC8=C(N=C7)N=C(N)NC8=O)C=C6)C([O-])=O)C=C5)N(CCCCS([O-])(=O)=O)C9=C1C=C(C=C9)S([O-])(=O)=O

InChI

InChIKey=PDXNSXLPXJFETD-DYVQZXGMSA-N

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

HIDE SMILES / InChI

Approval Year

Name

Type

Language

PAFOLACIANINE

Official Name

English

OTL-38

Common Name

English

PAFOLACIANINE [USAN]

Common Name

English

Pafolacianine [WHO-DD]

Common Name

English

2-(2-(2-(4-((2S)-2-(4-(((2-AMINO-4-OXO-3,4-DIHYDROPTERIDIN-6-YL)METHYL)AMINO)BENZAMIDO)-2-CARBOXYETHYL)PHENOXY)-3-(2-(3,3-DIMETHYL-5-SULFO-1-(4-SULFOBUTYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)ETHYLIDENE)CYCLOHEX-1-EN-1-YL)ETHENYL)-3,3-DIMETHYL-5-SULFO-1-(4-SU

Systematic Name

English

OTL0038

Code

English

OTL-0038

Code

English

pafolacianine [INN]

Common Name

English

3H-INDOLIUM, 2-(2-(2-(4-((2S)-2-((4-(((2-AMINO-3,4-DIHYDRO-4-OXO-6-PTERIDINYL)METHYL)AMINO)BENZOYL)AMINO)-2-CARBOXYETHYL)PHENOXY)-3-(2-(1,3-DIHYDRO-3,3-DIMETHYL-5-SULFO-1-(4-SULFOBUTYL)-2H-INDOL-2-YLIDENE)ETHYLIDENE)-1-CYCLOHEXEN-1-YL)ETHENYL)-3,3-DIMETH

Systematic Name

English

OTL38

Code

English

Classification Tree Code System Code

FDA ORPHAN DRUG

458714