IQM

5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide

Created:	2023-08-02
Last modified:	2024-04-24

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1 entries where IQM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	16

2D diagram of IQM

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Chemical Component Summary
Name	5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
Systematic Name (OpenEye OEToolkits)	5-fluoranyl-2-[4-(methylaminomethyl)phenyl]-1-benzofuran-7-carboxamide
Formula	C₁₇ H₁₅ F N₂ O₂
Molecular Weight	298.312
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)c1cc(F)cc2cc(oc12)c1ccc(CNC)cc1
SMILES	CACTVS	3.385	CNCc1ccc(cc1)c2oc3c(cc(F)cc3C(N)=O)c2
SMILES	OpenEye OEToolkits	2.0.7	CNCc1ccc(cc1)c2cc3cc(cc(c3o2)C(=O)N)F
Canonical SMILES	CACTVS	3.385	CNCc1ccc(cc1)c2oc3c(cc(F)cc3C(N)=O)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNCc1ccc(cc1)c2cc3cc(cc(c3o2)C(=O)N)F
InChI	InChI	1.06	InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
InChIKey	InChI	1.06	ROBJKLPZIPNAMV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB18248
Name	Mefuparib
Groups	investigational
Synonyms	Cvl-218 free base Mefuparib 5-fluoro-2-(4-((methylamino)methyl)phenyl)-7-benzofurancarboxamide
CAS number	1392502-82-7

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4584534
PubChem	71488522
ChEMBL	CHEMBL4584534
ChEBI	CHEBI:167905

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.