FRM

2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE

Created:	2003-08-15
Last modified:	2011-06-04

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1 entries where FRM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	17

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Chemical Component Summary
Name	2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE
Systematic Name (OpenEye OEToolkits)	2-[3-[(1R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-8-methyl-3H-quinazolin-4-one
Formula	C₂₃ H₂₄ F N₃ O
Molecular Weight	377.455
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(C3=CCN(CCCC1=Nc2c(C(=O)N1)cccc2C)CC3)cc4
SMILES	CACTVS	3.341	Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc2c1N=C(NC2=O)CCCN3CCC(=CC3)c4ccc(cc4)F
Canonical SMILES	CACTVS	3.341	Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc2c1N=C(NC2=O)CCC[N@@]3CCC(=CC3)c4ccc(cc4)F
InChI	InChI	1.03	InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
InChIKey	InChI	1.03	LOFDUAJQRUYHBR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03072
Name	2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone
Groups	experimental
Synonyms	2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Poly [ADP-ribose] polymerase 1	MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPH...	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