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Details

Stereochemistry ACHIRAL
Molecular Formula C32H35N2O12S4.3H
Molecular Weight 770.91
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 4
Charge 0

SHOW SMILES / InChI
Structure of OMOCIANINE

SMILES

[H+].[H+].[H+].CC(\C=C\C=C1\N(CCS([O-])(=O)=O)C2=C(C=C(C=C2)S([O-])(=O)=O)C1(C)C)=C/C=C/C3=[N+](CCS([O-])(=O)=O)C4=C(C=C(C=C4)S([O-])(=O)=O)C3(C)C

InChI

InChIKey=WKWHOLCUESSZIQ-UHFFFAOYSA-N
InChI=1S/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)

HIDE SMILES / InChI
Omocianine was developed as an enhancer of fluorescence optical mammography allowed better detection of more superficially located lesions. It was shown that the lowest doses of omocianine performed best in lesion detection. Diffuse optical tomography using a low-dose fluorescent agent is feasible and safe for breast cancer visualization in patients. This compound participated in phase I clinical trials in Germany and in the Netherlands, however, these studies were discontinued.

Approval Year

PubMed

PubMed

TitleDatePubMed
A novel fluorescent imaging agent for diffuse optical tomography of the breast: first clinical experience in patients.
2010 Jun
Near-infrared imaging of breast cancer using optical contrast agents.
2012 Nov

Sample Use Guides

Eleven women suspected of breast cancer were imaged with diffuse optical tomography at multiple time points (up to 24 h) after receiving an intravenous injection of Omocianine (doses 0.01 to 0.1 mg/kg bodyweight).
Route of Administration: Intravenous
Name Type Language
OMOCIANINE
INN  
INN  
Official Name English
TRIHYDROGEN 2-((1E,3E,5E)-7-((2E)-3,3-DIMETHYL-5-SULFONATO-1-(2-SULFONATOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)-4-METHYLHEPTA-1,3,5-TRIENYL)-3,3-DIMETHYL-1-(2-SULFONATOETHYL)-3H-INDOLIUM-5-SULFONATE
Common Name English
omocianine [INN]
Common Name English
TRIHYDROGEN 2-((1E,3E,5E)-7-((2E)-3,3-DIMETHYL-5-SULPHONATO-1-(2-SULPHONATOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)-4-METHYLHEPTA-1,3,5-TRIENYL)-3,3-DIMETHYL-1-(2-SULPHONATOETHYL)-3H-INDOLIUM-5-SULPHONATE
Common Name English
Code System Code Type Description
NCI_THESAURUS
C166847
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
ChEMBL
CHEMBL2107764
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
CHEBI
59529
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
CAS
154082-13-0
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
SMS_ID
300000036994
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
MESH
C570392
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
INN
8537
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
EPA CompTox
DTXSID20165529
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
FDA UNII
5GD5D29K7I
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY
PUBCHEM
44147472
Created by admin on Fri Dec 15 16:31:50 UTC 2023 , Edited by admin on Fri Dec 15 16:31:50 UTC 2023
PRIMARY