Blonanserin - Moligand™, ≥98%(HPLC) , Dopamine D3 receptor antagonist, CAS No.132810-10-7, Dopamine D3 receptor antagonist

CAS: 132810-10-7 Cat. No.: B129706 Molecular Weight: 367.5 EC Number: 685-975-6

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AKOS005145823 | Ethyl PABA | DSP-5423 | DTXSID4022652 | EX-A663 | 2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine. | AC-1599 | BENSERAZIDE [USAN] | Blonanserin (JAN/INN) | DivK1c_000775 | Q4927426 | Blonanserin | SC

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS005145823 | Ethyl PABA | DSP-5423 | DTXSID4022652 | EX-A663 | 2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5, 6, 7, 8, 9, 10-hexahydrocycloocta[b]pyridine. | AC-1599 | BENSERAZIDE [USAN] | Blonanserin (JAN/INN) | DivK1c_000775 | Q4927426 | Blonanserin | SC

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent, selective 5-HT 2A , D 2 and D 3 receptor antagonist (K i values are 0.8, 26, 0.1, 0.5, 1070, 150 and 2600 nM for 5-HT 2A , 5-HT 2C , D 2 , D 3 , D 1 , D 4 and D 5 respectively). Shows antipsychotic effects in vivo. Orally active.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Dopamine D3 receptor 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)

Product Properties

• ALogP: 5.5

Names and Identifiers

• Pubchem Sid: 504756973
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756973
• Canonical Smiles: CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F
• IUPAC Name: 2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
• InChIKey: XVGOZDAJGBALKS-UHFFFAOYSA-N
• INCHI: 1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
• Isomeric SMILES: CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F
• WGK Germany: 1
• RTECS: GY0175140
• Molecular Weight: 367.5
• Reaxy-Rn: 9957203
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9957203&ln=

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: Pyridinylpiperazines
• Alternative Parents: Phenylpyridines N-arylpiperazines Dialkylarylamines N-alkylpiperazines Fluorobenzenes Aminopyridines and derivatives Imidolactams Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Dialkylarylamine - Aminopyridine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Pyridine - Imidolactam - Benzenoid - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a 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)

DRD2 Tclin D(2) dopamine receptor (2 Activities)

Discover Target: DRD2

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

HTR2A Tclin 5-hydroxytryptamine receptor 2A (2 Activities)

Discover Target: HTR2A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

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

Discover Target: HTR2A

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO <1 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Melt Point(°C): 124 °C
• Molecular Weight: 367.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 367.242 Da
• Monoisotopic Mass: 367.242 Da
• Topological Polar Surface Area: 19.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 443.000
• 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