WAY-100635 maleate salt - ≥98% , CAS No.634908-75-1

CAS: 634908-75-1 Cat. No.: W139124 Molecular Weight: 538.64 PubChem CID: 11957721

GRADE & PURITY ≥98%

Synonyms

AC-32736 | SR-01000075568 | Tox21_501229 | (17beta)-17-hydroxy-17-methylestr-4-en-3-one | SR-01000075568-1 | LP01229 | WAY 100635 maleate | WAY-100635 maleate salt, powder | A895102 | AS-56126 | HMS2233G03 | DTXSID60474703 | AKOS024458129 | Cyclohexanecar

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

WAY-100635 maleate is a potent and selective 5-hydroxytryptamine1A antagonist with an IC50 of 0.95 ± 0.12 nM for 5-HT.

Specifications

Synonyms

AC-32736 | SR-01000075568 | Tox21_501229 | (17beta)-17-hydroxy-17-methylestr-4-en-3-one | SR-01000075568-1 | LP01229 | WAY 100635 maleate | WAY-100635 maleate salt, powder | A895102 | AS-56126 | HMS2233G03 | DTXSID60474703 | AKOS024458129 | Cyclohexanecar

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

WAY-100635 maleate salt is a potent, selective and high affinity SR-2B antagonist with a pIC50 of 10.4. The affinity (pKi) of WAY-100635 maleate salt for tSR-2B is 9.5. In addition, WAY-100635 maleate salt also blocks serotonin-evoked contraction of rat i

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766834
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766834
• Canonical Smiles: COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
• InChIKey: XIGAHNVCEFUYOV-BTJKTKAUSA-N
• INCHI: 1S/C25H34N4O2.C4H4O4/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21;5-3(6)1-2-4(7)8/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isomeric SMILES: COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 11957721
• Molecular Weight: 538.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers Unsaturated fatty acids Imidolactams Dicarboxylic acids and derivatives Pyridines and derivatives Heteroaromatic compounds Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Pyridine - Unsaturated fatty acid - Fatty acyl - Benzenoid - Imidolactam - Fatty acid - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Carbonyl group - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

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

Discover Target: ATAD5

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

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

Discover Target: MEN1

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: 25 mg/mL
• Molecular Weight: 538.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 538.279 Da
• Monoisotopic Mass: 538.279 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 665.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3