PC945 - Moligand™, ≥99% , CAS No.1931946-73-4

CAS: 1931946-73-4 Cat. No.: P646490 Molecular Weight: 682.73 PubChem CID: 121383526

GRADE & PURITY Moligand™, ≥99%

Synonyms

Opelconazole | GLXC-25375 | (62 R,64 R)-62 -(2,4-difluorophenyl)-N-(4-fluorophenyl)-33 - methyl-4-oxa-2(1,4)-piperazina-8(1)-(1,2,4)triazola6(4,2)-oxolana-1(1),3(1,4)-dibenzenaoctaphane-14 - carboxamide | 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PC945, a potent, long-acting antifungal triazole, possesses activity against a broad range of both azole-susceptible and azole-resistant strains of Aspergillus fumigatus . PC945 is also a potent, tightly binding inhibitor of A. fumigatus sterol 14α-demethylase activity, CYP51A and CYP51B , with IC 50 s of 0.23 μM and 0.22 μM, respectively

In Vitro

PC945 is a triazole antifungal designed for administration via inhalation. PC945 exhibits the most potent antifungal activity on azole-susceptible strain NCPF2010 with the MIC value of 0.063 µg/mL. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

PC945 (0.56-14 μg/mouse; intranasal; daily for 7 days) substantially inhibits the incidence of rolling behavior . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Specific-pathogen-free A/J mice (male, 5 weeks old, pulmonary Aspergillus infection) Dosage: 0.56, 2.8, 14 μg/mouse (intranasal application of 0.016-, 0.08-, and 0.4-mg/ml suspensions, respectively) Administration: Intranasal; daily for 7 days Result: Substantially inhibited the incidence of rolling behavior.

Form:Solid

IC50& Target:fungal CYP51A 0.23 μM (IC 50 ) CYP51B 0.22 μM (IC 50 )

Specifications

Synonyms

Opelconazole | GLXC-25375 | (62 R, 64 R)-62 -(2, 4-difluorophenyl)-N-(4-fluorophenyl)-33 - methyl-4-oxa-2(1, 4)-piperazina-8(1)-(1, 2, 4)triazola6(4, 2)-oxolana-1(1), 3(1, 4)-dibenzenaoctaphane-14 - carboxamide | 4-[4-[4-[[(3R, 5R)-5-(2, 4-difluorophenyl)-5-(1, 2, 4-

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

PC945, a potent, long-acting antifungal triazole, possesses activity against a broad range of both azole-susceptible and azole-resistant strains of Aspergillus fumigatus . PC945 is also a potent, tightly binding inhibitor of A. fumigatus sterol 14α-demeth

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
• IUPAC Name: 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-(4-fluorophenyl)benzamide
• InChIKey: OSAMZQJKSCAOHA-CWRQMEKBSA-N
• INCHI: 1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1
• Isomeric SMILES: CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
• Alternate CAS: 1931946-73-4
• PubChem CID: 121383526
• Molecular Weight: 682.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylpiperazines N-arylpiperazines Aminobenzoic acids and derivatives Benzamides Aminophenyl ethers Phenoxy compounds Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Alkyl aryl ethers Tetrahydrofurans Heteroaromatic compounds Azoles Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - N-arylpiperazine - Phenylpiperazine - Aminobenzoic acid or derivatives - Aminophenyl ether - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenol ether - Benzoyl - Halobenzene - Fluorobenzene - Alkyl aryl ether - Piperazine - 1,4-diazinane - Heteroaromatic compound - Tetrahydrofuran - Azole - Tertiary amine - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (146.47 mM; Need ultrasonic)
• Molecular Weight: 682.700 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 682.288 Da
• Monoisotopic Mass: 682.288 Da
• Topological Polar Surface Area: 84.800 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1090.000
• 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