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CHEBI:79045 - (R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile

ChEBI IDCHEBI:79045
ChEBI Name(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile
Stars
ASCII Name(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile
DefinitionA member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively.
Last Modified6 July 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC26H23ClN6
Net Charge0
Average Mass454.965
Monoisotopic Mass454.16727
SMILESC[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1
InChIInChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1
InChIKeyXUZUIICAPXZZDU-GOSISDBHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor  An EC 4.1.2.* (aldehyde-lyase) inhibitor that interferes with the action of sphinganine-1-phosphate aldolase (EC 4.1.2.27).
ChEBI Ontology
Outgoing Relation(s)
(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile (CHEBI:79045) has role EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor (CHEBI:83034)
(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile (CHEBI:79045) is a N-arylpiperazine (CHEBI:46848)
(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile (CHEBI:79045) is a cyanopyridine (CHEBI:23438)
(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile (CHEBI:79045) is a organochlorine compound (CHEBI:36683)
(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile (CHEBI:79045) is a phthalazines (CHEBI:38768)
IUPAC Name 
6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitrile
Registry NumbersSources
Reaxys:27058787Reaxys
Citations