778

4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE

Created:	2004-02-04
Last modified:	2021-03-13

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3 entries where 778 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	17

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Chemical Component Summary
Name	4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE
Synonyms	L-778,123
Systematic Name (OpenEye OEToolkits)	4-[[5-[[(1R)-4-(3-chlorophenyl)-3-oxo-piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
Formula	C₂₂ H₂₀ Cl N₅ O
Molecular Weight	405.88
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)CC4
SMILES	CACTVS	3.341	Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
Canonical SMILES	CACTVS	3.341	Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Cl)N2CC[N@@](CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
InChI	InChI	1.03	InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
InChIKey	InChI	1.03	JNUGFGAVPBYSHF-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07227
Name	L-778123
Groups	experimental
Synonyms	L-778123
CAS number	183499-57-2

Drug Targets

Name	Target Sequence	Pharmacological Action
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASP...	unknown
Protein farnesyltransferase subunit beta	MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAK...	unknown
Geranylgeranyl transferase type-1 subunit beta	MAATEDERLAGSGEGERLDFLRDRHVRFFQRCLQVLPERYSSLETSRLTI...	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