GR127935 hydrochloride - ≥98%(HPLC) , CAS No.148642-42-6

CAS: 148642-42-6 Cat. No.: G167404 Formula: C₂₉H₃₂ClN₅O₃ Molecular Weight: 534.05

GRADE & PURITY ≥98%(HPLC)

Synonyms

BG177433 | GR127935 (hydrochloride) | SR-01000076115 | HY-100794 | SR-01000076115-1 | LP00790 | N-(4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide hydrochloride | CCG-222094 | GR 127935 hydroc

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

GR127935 hydrochloride is a potent and orally active 5-HT1D and 5-HT1B receptor antagonist with pKis of 8.5 for both isoforms. GR127935 hydrochloride has 100-fold selectivity for 5-HT1B/1D receptors over 5-HT1A, 5-HT2A, and 5-HT2C receptors. GR127935 hydrochloride can be used in neurological disease research。

Specifications

Synonyms

BG177433 | GR127935 (hydrochloride) | SR-01000076115 | HY-100794 | SR-01000076115-1 | LP00790 | N-(4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide hydrochloride | CCG-222094 | GR 127935 hydroc

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective 5-HT 1B/ 1D receptor antagonist (pK i = 8.5 for both 5-HT 1D in rat and 5-HT 1D in guinea pig). 100-fold selectivity over 5-HT 1A , 5-HT 1E , and 5-HT 2C . Displays centrally mediated effects upon systemic administration.

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.

Action Type

ANTAGONIST

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. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

528764638

Canonical Smiles

CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C.Cl

IUPAC Name

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride

InChIKey

SRVVUYIJVBLEJI-UHFFFAOYSA-N

INCHI

1S/C29H31N5O3.ClH/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34;/h5-12,17-18H,13-16H2,1-4H3,(H,31,35);1H

Isomeric SMILES

CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C.Cl

Alternate CAS

148672-13-3

Molecular Weight

534.05

Reaxy-Rn

8530522

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8530522&ln=

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: Biphenyls and derivatives Phenylpiperazines N-arylpiperazines Phenyloxadiazoles Aminophenyl ethers Benzamides Methoxyanilines Anisoles Benzoyl derivatives Dialkylarylamines Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Toluenes N-methylpiperazines Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Oxacyclic compounds Hydrochlorides Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenylpiperazine - N-arylpiperazine - Biphenyl - Phenyl-1,2,4-oxadiazole - Aminophenyl ether - Methoxyaniline - Benzoic acid or derivatives - Benzamide - Tertiary aliphatic/aromatic amine - Benzoyl - Methoxybenzene - Anisole - Phenol ether - Aniline or substituted anilines - Phenoxy compound - Dialkylarylamine - Alkyl aryl ether - Toluene - N-methylpiperazine - N-alkylpiperazine - Piperazine - 1,4-diazinane - Oxadiazole - Azole - 1,2,4-oxadiazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Ether - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - 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: hydrochloride

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)

KCNH2 Tclin HERG (29587 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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

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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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FTL Ferritin light chain (43324 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 534.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 533.219 Da
• Monoisotopic Mass: 533.219 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 739.000
• 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: 2

XLogP3