B14

1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE

Created:	2005-10-03
Last modified:	2020-06-05

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1 entries where B14 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	12

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Chemical Component Summary
Name	1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE
Synonyms	AR-C102222
Systematic Name (OpenEye OEToolkits)	5-(4-amino-5,8-difluoro-spiro[1H-quinazoline-2,4'-piperidine]-1'-yl)carbonylpyridine-2-carbonitrile
Formula	C₁₉ H₁₆ F₂ N₆ O
Molecular Weight	382.367
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ncc(cc1)C(=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4
SMILES	CACTVS	3.341	NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N
Canonical SMILES	CACTVS	3.341	NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N
InChI	InChI	1.03	InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
InChIKey	InChI	1.03	GIZYIOOBBUHOBS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07405
Name	1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE
Groups	experimental
Synonyms	1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, inducible	MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682