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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1646
CHEMBL1646
Compound Name INDOCYANINE GREEN SODIUM
ChEMBL Synonyms INDOCYANINE GREEN | IC-Green
Max Phase 4 (Approved)
Trade Names IC-Green | Indocyanine green
Molecular Formula C43H47N2NaO6S2

Additional synonyms for CHEMBL1646 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CC1(C)\C(=C\C=C\C=C\C=C\C2=[N+](CCCCS(=O)(=O)[O-])c3cc ...
Download SMILES
Standard InChI InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47) ...
Download InChI
Standard InChI Key MOFVSTNWEDAEEK-UHFFFAOYSA-M

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1646

Molecule Features

CHEMBL1646 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov INDOCYANINE GREEN SODIUM
The Cochrane Collaboration INDOCYANINE GREEN SODIUM

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
754 753.3032 8.56 14 131.74 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 2 8 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.68 4.57 -2.29 -2.69 4 53 0.06

Structural Alerts

There are 15 structural alerts for CHEMBL1646. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MOFVSTNWEDAEEK-UHFFFAOYSA-M
DailyMed indocyanine green
PubChem SID: 144206227 SID: 57260468 SID: 57260469
Wikipedia Indocyanine_green

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1646



ACToR 3599-32-4
Brenda 8116
ChEBI 31696
DrugBank DB09374
eMolecules 36364776 26750163 27678216
EPA CompTox Dashboard DTXSID2023145
FDA SRS IX6J1063HV
Guide to Pharmacology 4844
MolPort MolPort-019-996-360
PubChem 92132757 58606996 11967809 5282412 19190 5284572 51063122 45101199 43835846
PubChem: Thomson Pharma 15435422 74379871
SureChEMBL SCHEMBL23630 SCHEMBL16027582

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MOFVSTNWEDAEEK-UHFFFAOYSA-M spacer
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