sovleplenib - Moligand™ , Inhibitor of spleen associated tyrosine kinase, CAS No.1415792-84-5, Inhibitor of spleen associated tyrosine kinase

CAS: 1415792-84-5 Cat. No.: S613663 PubChem CID: 71113742

GRADE & PURITY Moligand™

Synonyms

GTPL11886 | SCHEMBL14242080 | 1415792-84-5 | (S)-7-(4-(1-(METHYLSULFONYL)PIPERIDIN-4-YL)PHENYL)-N-(MORPHOLIN-2-YLMETHYL)PYRIDO[3,4-B]PYRAZIN-5-AMINE | EX-A7664 | Sovleplenib [INN] | F78019 | compound 225 [WO2012167733A1] | Pyrido[3,4-b]pyrazin-5-amine, 7-

Storage

Room temperature

Specifications

Synonyms

GTPL11886 | SCHEMBL14242080 | 1415792-84-5 | (S)-7-(4-(1-(METHYLSULFONYL)PIPERIDIN-4-YL)PHENYL)-N-(MORPHOLIN-2-YLMETHYL)PYRIDO[3, 4-B]PYRAZIN-5-AMINE | EX-A7664 | Sovleplenib [INN] | F78019 | compound 225 [WO2012167733A1] | Pyrido[3, 4-b]pyrazin-5-amine, 7-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of spleen associated tyrosine kinase

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N1CCC(CC1)c1ccc(cc1)c1cc2c(nccn2)c(n1)NC[C@@H]1CNCCO1
• InChIKey: NJIAKNWTIVDSDA-FQEVSTJZSA-N
• INCHI: 1S/C24H30N6O3S/c1-34(31,32)30-11-6-18(7-12-30)17-2-4-19(5-3-17)21-14-22-23(27-9-8-26-22)24(29-21)28-16-20-15-25-10-13-33-20/h2-5,8-9,14,18,20,25H,6-7,10-13,15-16H2,1H3,(H,28,29)/t20-/m0/s1
• Isomeric SMILES: CS(=O)(=O)N1CCC(CC1)C2=CC=C(C=C2)C3=CC4=NC=CN=C4C(=N3)NC[C@@H]5CNCCO5
• PubChem CID: 71113742

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyridines Pyridopyrazines Aminopyridines and derivatives Pyrazines Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Morpholines Imidolactams Sulfonyls Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkylamines Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Phenylpiperidine - Pyridopyrazine - Aminopyridine - Pyridine - Pyrazine - Organic sulfonic acid amide - Organosulfonic acid amide - Oxazinane - Morpholine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Organic sulfonic acid or derivatives - Dialkyl ether - Secondary aliphatic amine - Ether - Oxacycle - Azacycle - Secondary amine - Organonitrogen compound - Organic oxide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SYK Tclin Tyrosine-protein kinase SYK (0 Activities)

Discover Target: SYK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 482.600 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 482.21 Da
• Monoisotopic Mass: 482.21 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 748.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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