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HG-10-102-01 , CAS No.H610827, Inhibitor of Janus kinase 2;Inhibitor of leucine rich repeat kinase 2
Basic Description
Synonyms
compound 15
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of Janus kinase 2;Inhibitor of leucine rich repeat kinase 2
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Oxazinanes
Subclass
Morpholines
Intermediate Tree Nodes
Not available
Direct Parent
Morpholine carboxylic acids and derivatives
Alternative Parents
Benzamides Methoxyanilines Anisoles Benzoyl derivatives Phenoxy compounds Methoxybenzenes Secondary alkylarylamines Halopyrimidines Aminopyrimidines and derivatives Alkyl aryl ethers Aryl chlorides Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Azacyclic compounds Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzamide - Benzoic acid or derivatives - Morpholine-4-carboxylic acid or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Halopyrimidine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary amine - Carboxamide group - Amino acid or derivatives - Secondary amine - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
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
INCHI
InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
InChIKey
YEVOZZZLKJKCCD-UHFFFAOYSA-N
Smiles
COc1cc(ccc1Nc1ncc(c(n1)NC)Cl)C(=O)N1CCOCC1
Isomeric SMILES
CNC1=NC(=NC=C1Cl)NC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC
PubChem CID
58539301
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
377.800 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
5
Exact Mass
377.125 Da
Monoisotopic Mass
377.125 Da
Topological Polar Surface Area
88.600 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
466.000
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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