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

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ChEBI Name (R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile
ChEBI ID CHEBI:79045
ChEBI ASCII Name (R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Margaret Duesbury
Supplier Information
Download Molfile XML SDF
Formula C26H23ClN6
Net Charge 0
Average Mass 454.95400
Monoisotopic Mass 454.16727
InChI InChI=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
InChIKey XUZUIICAPXZZDU-GOSISDBHSA-N
SMILES C[C@@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccc(Cl)cc12
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (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 Number Type Source
27058787 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
24809814 PubMed citation SUBMITTER
Last Modified
06 July 2016