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cirtuvivint , CAS No.C608572, Inhibitor of CDC like kinase 2;Inhibitor of CDC like kinase 3;Inhibitor of dual specificity tyrosine phosphorylation regulated kinase 1A
Basic Description
Synonyms
example 545 [WO2020150552] | US10106527, Compound 459 | 4-Pyridinecarboxamide, 2-(4-methyl-1-piperazinyl)-N-(6-(1-methyl-1H-pyrazol-4-yl)-3-isoquinolinyl)- | UNII-7T1PY32ZPH | AKOS040757343 | 2143917-62-6 | Cirtuvivint [WHO-DD] | Cirtuvivint [INN] | 7T1PY
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of CDC like kinase 2;Inhibitor of CDC like kinase 3;Inhibitor of dual specificity tyrosine phosphorylation regulated kinase 1A
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Not available
Direct Parent
Pyridinylpiperazines
Alternative Parents
N-arylpiperazines Isoquinolines and derivatives Pyridinecarboxamides Dialkylarylamines N-methylpiperazines Aminopyridines and derivatives Imidolactams Benzenoids Pyrazoles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
N-arylpiperazine - Pyridinylpiperazine - Isoquinoline - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Dialkylarylamine - N-alkylpiperazine - N-methylpiperazine - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Pyrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
INCHI
InChI=1S/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)
InChIKey
BQWWOBKMDWACGC-UHFFFAOYSA-N
Smiles
CN1CCN(CC1)C2=NC=CC(=C2)C(=O)NC3=NC=C4C=CC(=CC4=C3)C5=CN(N=C5)C
Isomeric SMILES
CN1CCN(CC1)C2=NC=CC(=C2)C(=O)NC3=NC=C4C=CC(=CC4=C3)C5=CN(N=C5)C
PubChem CID
132056570
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
427.500 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
427.212 Da
Monoisotopic Mass
427.212 Da
Topological Polar Surface Area
79.200 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
640.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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