PF-06928215 - Moligand™, ≥98% , Inhibitor of Cyclic GMP-AMP synthase, CAS No.2378173-15-8, Inhibitor of Cyclic GMP-AMP synthase

CAS: 2378173-15-8 Cat. No.: P420009 Molecular Weight: 380.4 PubChem CID: 137300622

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Cyclic GMP-AMP synthase

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773489
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773489
• Canonical Smiles: C1CCC(C(C1)C(=O)O)NC(=O)C2=CNN3C2=NC(=CC3=O)C4=CC=CC=C4
• IUPAC Name: (1R,2S)-2-[(7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
• InChIKey: WGQGCLHXUPGUSZ-HIFRSBDPSA-N
• INCHI: 1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,21H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
• Isomeric SMILES: C1CC[C@@H]([C@@H](C1)C(=O)O)NC(=O)C2=CNN3C2=NC(=CC3=O)C4=CC=CC=C4
• PubChem CID: 137300622
• MeSH Entry Terms: PF-06928215
• Molecular Weight: 380.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Pyrazole-4-carboxamides Pyrimidones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - 4-phenylpyrimidine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Pyrazole-4-carboxamide - Pyrimidone - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

CGAS Tchem Cyclic GMP-AMP synthase (3 Activities)

Discover Target: CGAS

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

THP-1 (11052 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 380.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 380.148 Da
• Monoisotopic Mass: 380.148 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 779.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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