INDOCYANINE GREEN

/static/temp/default.svg

Search structure


Trade Names	IC-GREEN INDOCYANINE GREEN SPY AGENT GREEN KIT
Synonyms	Ic-green Indocyanine Green Indocyanine green Spy agent green Spy agent green kit
Status
Molecule Category	Mixture
ATC	V04CX01
UNII	IX6J1063HV
EPA CompTox	DTXSID2023145


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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	-	-	-	-	100

Assay Description	Organism	Bioactivity	Reference
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake at 20 uM by scintillation counting	Homo sapiens	86.1 %
Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake at 20 uM incubated for 5 mins by scintillation counting	Homo sapiens	100.1 %
Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake at 20 uM incubated for 5 mins by scintillation counting	Homo sapiens	79.2 %

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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).