INDOCYANINE GREEN

Search structure
Trade Names:
Synonyms:
Status: Approved (1959)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: V04CX01
UNII: IX6J1063HV

Structure
InChI Key BDBMLMBYCXNVMC-UHFFFAOYSA-O
Smile 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
InChI
InChI=1S/C43H48N2O6S2/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)/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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 35.72
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 14.86-21.13
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - 35000 100.1
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - 1150 -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- - - 1000 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Endometrial Neoplasms 3 D016889 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Retinal Perforations 3 D012167 ClinicalTrials
Periodontal Diseases 3 D010510 ClinicalTrials
Endometrial Neoplasms 3 D016889 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Endometrial Neoplasms 3 D016889 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Periodontitis 2 D010518 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Wounds and Injuries 2 D014947 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Carcinoma, Hepatocellular 1 D006528 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Carcinoma, Renal Cell 1 D002292 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Arthritis, Rheumatoid 1 D001172 ClinicalTrials
Brain Neoplasms 1 D001932 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials
Rotator Cuff Injuries 1 D000070636 ClinicalTrials
Uterine Cervical Neoplasms 1 D002583 ClinicalTrials
Bone Neoplasms 1 D001859 ClinicalTrials
Lymphedema 1 D008209 ClinicalTrials
Nervous System Neoplasms 1 D009423 ClinicalTrials

Related Entries

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
19.2
Eye disorders
13.6
Immune system disorders
11.2
Infections and infestations
10.4
General disorders and administration site conditions
8.0
Nervous system disorders
8.0
Vascular disorders
6.4
Product issues
6.4
Skin and subcutaneous tissue disorders
5.6
Gastrointestinal disorders
4.0
Investigations
3.2

Cross References

Resources Reference
ChEBI 31696
ChEMBL CHEMBL1646
DrugBank DB16024
EPA CompTox DTXSID2023145
FDA SRS IX6J1063HV
Guide to Pharmacology 4844
PubChem 58606996
SureChEMBL SCHEMBL16027582
ZINC ZINC85536937
ChEBI 31696
ChEMBL CHEMBL1201304
EPA CompTox DTXSID9048279
FDA SRS IX6J1063HV
Guide to Pharmacology 4844
PubChem 58606996
SureChEMBL SCHEMBL16027582
ZINC ZINC85536937
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