Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5336)
Drug Name
Indocyanine green
Synonyms
indocyanine green; Cardiogreen; 3599-32-4; AC1L2DMU; GTPL4844; KS-00000YFZ; MOLI001001; F9995-0163; sodium 4-(2-((1E,3E,5E,7E)-7-(1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trienyl)-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate; sodium 4-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate; sodium 4-[2-[7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4
Indication Gastrointestinal disease [ICD11: DE2Z] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 775 Topological Polar Surface Area 137
Heavy Atom Count 54 Rotatable Bond Count 12
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
11967809
CAS Number
3599-32-4
TTD Drug ID
D00KRT
Formula
C43H47N2NaO6S2
Canonical SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])/C=C/C=C/C=C/C=C/4\\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[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
InChIKey
MOFVSTNWEDAEEK-UHFFFAOYSA-M
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Indocyanine green metabolite M1 DM015361
2326833
Unclear - Unclear 1 [2]
Indocyanine green metabolite M2 DM017108 N. A. Unclear - Unclear 1 [2]
Indocyanine green metabolite M3 DM017109 N. A. Unclear - Unclear 1 [2]
Indocyanine green metabolite M4 DM017110 N. A. Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008126 Indocyanine green Indocyanine green metabolite M1 Unclear - Unclear Unclear [2]
MR008127 Indocyanine green Indocyanine green metabolite M2 Unclear - Unclear Unclear [2]
MR008128 Indocyanine green Indocyanine green metabolite M3 Unclear - Unclear Unclear [2]
MR008129 Indocyanine green Indocyanine green metabolite M4 Unclear - Unclear Unclear [2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4844).
2 Light-induced decomposition of indocyanine green

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