povorcitinib - Moligand™, ≥98% , Inhibitor of Janus kinase 1, CAS No.1637677-22-5, Inhibitor of Janus kinase 1

CAS: 1637677-22-5 Cat. No.: P612900 Formula: C₂₃H₂₂F₅N₇O Molecular Weight: 507.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS040756953 | UNII-N0JWC7RO00 | (S)-4-(3-(Cyanomethyl)-3-(3',5'-dimethyl-1H,1'H-(4,4'-bipyrazol)-1-yl)azetidin-1-yl)-2,5-difluoro-N-(1,1,1-trifluoropropan-2-yl)benzamide | GTPL11881 | Povorcitinib | Povorcitinib [INN]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Povorcitinib (INCB54707) is a potent and selective JAK1 inhibitor that effectively reduces abscesses and inflammatory nodules. Povorcitinib is used to study cutaneous lupus erythematosus (CLE) and lichen planus (LP) .

Specifications

Synonyms

AKOS040756953 | UNII-N0JWC7RO00 | (S)-4-(3-(Cyanomethyl)-3-(3',5'-dimethyl-1H,1'H-(4,4'-bipyrazol)-1-yl)azetidin-1-yl)-2,5-difluoro-N-(1,1,1-trifluoropropan-2-yl)benzamide | GTPL11881 | Povorcitinib | Povorcitinib [INN]

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 Janus kinase 1

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(#N)CC1(CN(C1)c1cc(c(C(=O)N[C@H](C(F)(F)F)C)cc1F)F)n1ncc(c1)c1c(n[nH]c1C)C
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
• InChIKey: MSGYSFWCPOBHEV-AWEZNQCLSA-N
• INCHI: 1S/C23H22F5N7O/c1-12-20(13(2)33-32-12)15-8-30-35(9-15)22(4-5-29)10-34(11-22)19-7-17(24)16(6-18(19)25)21(36)31-14(3)23(26,27)28/h6-9,14H,4,10-11H2,1-3H3,(H,31,36)(H,32,33)/t14-/m0/s1
• Isomeric SMILES: CC1=C(C(=NN1)C)C2=CN(N=C2)C3(CN(C3)C4=C(C=C(C(=C4)F)C(=O)N[C@@H](C)C(F)(F)F)F)CC#N
• Alternate CAS: 1637677-33-8
• Molecular Weight: 507.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Phenylazetidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Phenylazetidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazetidines
• Alternative Parents: 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Aminobenzamides Benzamides Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Fluorobenzenes Aryl fluorides Heteroaromatic compounds Vinylogous halides Pyrazoles Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Nitriles Hydrocarbon derivatives Alkyl fluorides Organooxygen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Aminobenzoic acid or derivatives - 1-phenylazetidine - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Dialkylarylamine - Aniline or substituted anilines - Benzoyl - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrazole - Vinylogous halide - Azole - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Cyanide - Alkyl halide - Amine - Alkyl fluoride - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

JAK1 Tclin Tyrosine-protein kinase JAK1 (0 Activities)

Discover Target: JAK1

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

Chemical and Physical Properties

• Molecular Weight: 507.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 507.181 Da
• Monoisotopic Mass: 507.181 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 860.000
• 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