NM7

2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide

Created:	2011-01-24
Last modified:	2011-06-04

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2 entries where NM7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	12

2D diagram of NM7

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Chemical Component Summary
Name	2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide
Systematic Name (OpenEye OEToolkits)	2-(aminocarbonylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide
Formula	C₁₂ H₁₀ F N₃ O₂ S
Molecular Weight	279.29
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1sc(cc1C(=O)N)c2ccc(F)cc2)N
SMILES	CACTVS	3.370	NC(=O)Nc1sc(cc1C(N)=O)c2ccc(F)cc2
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N)F
Canonical SMILES	CACTVS	3.370	NC(=O)Nc1sc(cc1C(N)=O)c2ccc(F)cc2
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N)F
InChI	InChI	1.03	InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
InChIKey	InChI	1.03	SAYGKHKXGCPTLX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB17058
Name	TPCA-1
Groups	investigational
Description	TPCA-1 is a selective inhibitor of human IκB kinase 2 (IKK-2).[A253152]
Synonyms	3-thiophenecarboxamide, 2-((aminocarbonyl)amino)-5-(4-fluorophenyl)- Ikk 2 inhibitor iv TPCA-1 Ikk-2 inhibitor iv 2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-3-thiophenecarboxamide
Categories	Enzyme Inhibitors Protein Kinase Inhibitors Sulfur Compounds
CAS number	507475-17-4

Related Resource References

Resource Name	Reference
Pharos	CHEMBL257167
PubChem	9903786
ChEMBL	CHEMBL257167
ChEBI	CHEBI:91403

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.