INDOCYANINE GREEN

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Trade Names
Synonyms
Status
Molecule Category Mixture
ATC V04CX01
UNII IX6J1063HV
EPA CompTox DTXSID2023145

Structure

InChI Key MOFVSTNWEDAEEK-UHFFFAOYSA-M
Smiles CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChI
InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H47N2NaO6S2
Molecular Weight 774.98
AlogP 8.71
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 117.82
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 53.0

Pharmacology

Mechanism of Action Action Reference
Diagnostic agent None FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 79.2-100.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 79.2-100.1

Cross References

Resources Reference
ChEBI 31696
ChEMBL CHEMBL1646
DrugBank DB16024
FDA SRS IX6J1063HV
Guide to Pharmacology 4844
PubChem 19190
SureChEMBL SCHEMBL23630
ZINC ZINC85536937
ChEMBL CHEMBL1201304
FDA SRS C4V974V932
Guide to Pharmacology 4844
PubChem 19190
SureChEMBL SCHEMBL15544158
ZINC ZINC85536937
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