KUM

[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone

Created:	2018-01-17
Last modified:	2019-07-10

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1 entries where KUM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	21

2D diagram of KUM

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Chemical Component Summary
Name	[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
Systematic Name (OpenEye OEToolkits)	[2-(1~{H}-indol-3-yl)-1~{H}-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
Formula	C₂₁ H₁₉ N₃ O₄
Molecular Weight	377.393
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3ccccc3nc4)OC)OC
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[nH]c4c3cccc4
Canonical SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[nH]c4c3cccc4
InChI	InChI	1.03	InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)
InChIKey	InChI	1.03	WQGVHOVEXMOLOK-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16462
Name	Veru-111
Groups	investigational
Description	VERU-111, an investigational drug intended for various therapeutic uses, was under investigation in clinical trials NCT04842747, NCT03752099, NCT04388826, NCT04844749, NCT05008510, and NCT05079360. These trials aimed to evaluate its efficacy, safety, and tolerability in conditions such as SARS-CoV-2 infection, metastatic castration-resistant prostate cancer (mCRPC), respiratory distress syndrome in adults, and metastatic triple-negative breast cancer.
Synonyms	Methanone, [2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)- [2-(1H-indol-3-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone Veru-111
Categories	Experimental Unapproved Treatments for COVID-19 Heterocyclic Compounds, Fused-Ring
CAS number	1332881-26-1

Related Resource References

Resource Name	Reference
PubChem	53379371
ChEMBL	CHEMBL2163631

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.