XXZ

1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE

Created:	2006-04-27
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where XXZ is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	12

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE
Synonyms	AR-C120011
Systematic Name (OpenEye OEToolkits)	(4-amino-5-fluoro-spiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-[4-(aminomethyl)phenyl]methanone
Formula	C₂₀ H₂₂ F N₅ O
Molecular Weight	367.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(cc1)CN)N4CCC3(N=C(c2c(cccc2F)N3)N)CC4
SMILES	CACTVS	3.341	NCc1ccc(cc1)C(=O)N2CCC3(CC2)Nc4cccc(F)c4C(=N3)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N
Canonical SMILES	CACTVS	3.341	NCc1ccc(cc1)C(=O)N2CCC3(CC2)Nc4cccc(F)c4C(=N3)N
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N
InChI	InChI	1.03	InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
InChIKey	InChI	1.03	SFPCNWQWKOUNRT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08750
Name	1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE
Groups	experimental
Synonyms	1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-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