Penfluridol - ≥97%(HPLC) , CAS No.26864-56-2

CAS: 26864-56-2 Cat. No.: P160772 Molecular Weight: 523.97 EC Number: 248-074-5 PubChem CID: 33630

GRADE & PURITY ≥97%(HPLC)

Synonyms

1-(4,4-BIS(P-FLUOROPHENYL)BUTYL)-4-(4-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-4-PIPERIDINOL | HY-B1077 | SCHEMBL93939 | C28H27ClF5NO | Semap | McN-JR-16,341 | PENFLURIDOL | PENFLURIDOL1-[4,4-Bis-(4-fluoro-phenyl)-butyl]-4-(4-chloro-3-trifluorome

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Penfluridol is a highly potent, first generation diphenylbutylpiperidine antipsychotic.

Specifications

Synonyms

1-(4, 4-BIS(P-FLUOROPHENYL)BUTYL)-4-(4-CHLORO-.ALPHA., .ALPHA., .ALPHA.-TRIFLUORO-M-TOLYL)-4-PIPERIDINOL | HY-B1077 | SCHEMBL93939 | C28H27ClF5NO | Semap | McN-JR-16, 341 | PENFLURIDOL | PENFLURIDOL1-[4, 4-Bis-(4-fluoro-phenyl)-butyl]-4-(4-chloro-3-trifluorome

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

T-type Ca2+ channel blocker.D 2 receptor antagonist. T-type Ca 2+ channel blocker. Increases BDNF levels in astrocytes. Shows antiproliferative effects. Shows antitumor and long acting antipsychotic effects in vivo. Orally active. Blood-brain barrier perm

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
• IUPAC Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
• InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
• INCHI: 1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
• Isomeric SMILES: C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
• WGK Germany: 3
• RTECS: TN6957000
• PubChem CID: 33630
• Molecular Weight: 523.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpiperidines Phenylbutylamines Trifluoromethylbenzenes Aralkylamines Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Tertiary alcohols Trialkylamines Azacyclic compounds Alkyl fluorides Organochlorides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylpiperidine - Phenylbutylamine - Trifluoromethylbenzene - Chlorobenzene - Aralkylamine - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Piperidine - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Organooxygen compound - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

SLC6A2 Tclin Sodium-dependent noradrenaline transporter (1 Activities)

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SLC6A4 Tclin Sodium-dependent serotonin transporter (1 Activities)

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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DRD5 Tchem Dopamine D5 receptor (1597 Activities)

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ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)

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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

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Caco-2 (12174 Activities)

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PC-3 (62116 Activities)

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A549 (127892 Activities)

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MDA-MB-231 (73002 Activities)

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ASPC1 (1310 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

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HET-1A (18 Activities)

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Associated Targets(non-human)

Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Vero (26788 Activities)

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H4 (48 Activities)

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NIH3T3 (5395 Activities)

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Lewis lung carcinoma cell line (1243 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Drd5 Dopamine receptor (1304 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble
• Sensitivity: Heat sensitive
• Melt Point(°C): 108 °C
• Molecular Weight: 524.000 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 523.17 Da
• Monoisotopic Mass: 523.17 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 647.000
• 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