3NG

5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

Created:	2010-06-16
Last modified:	2011-06-04

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18 entries where 3NG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	22

2D diagram of 3NG

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Chemical Component Summary
Name	5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
Formula	C₁₉ H₁₂ Cl N₃ O₂
Molecular Weight	349.77
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
SMILES	CACTVS	3.370	OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKey	InChI	1.03	MUOKSQABCJCOPU-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB15408
Name	Silmitasertib
Groups	investigational
Description	Silmitasertib is under investigation in clinical trial NCT03904862 (Testing the Safety and Tolerability of CX-4945 in Patients With Recurrent Medulloblastoma Who May or May Not Have Surgery).
Synonyms	Silmitasertib
Categories	Casein Kinase II, antagonists & inhibitors Heterocyclic Compounds, Fused-Ring
CAS number	1009820-21-6

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1230165
PubChem	24748573
ChEMBL	CHEMBL1230165

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.