balovaptan - Moligand™,≥98% , Vasotocin V1a receptor antagonist, CAS No.1228088-30-9, Vasotocin V1a receptor antagonist

CAS: 1228088-30-9 Cat. No.: B607922 분자식: C₂₂H₂₄ClN₅O 분자량: 409.91

GRADE & PURITY Moligand™, ≥98%

Synonyms

SCHEMBL3332136 | 8-Chloro-5-methyl-1-((1r,4r)-4-(pyridin-2-yloxy)cyclohexyl)-5,6-dihydro-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine | HY-109024 | RAX5D5AGV6 | 8-chloro-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]be

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

Balovaptan (RG7314) is a selective brain-penetrant vasopressin 1a (hV1a) receptor antagonist, with Kis of 1 and 39 nM for human (hV1a) and mouse (mV1a) receptors, and is used for the research of autism.

Specifications

동의어

SCHEMBL3332136 | 8-Chloro-5-methyl-1-((1r,4r)-4-(pyridin-2-yloxy)cyclohexyl)-5,6-dihydro-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine | HY-109024 | RAX5D5AGV6 | 8-chloro-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]be

사양 및 순도

Moligand™,≥98%

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Vasotocin V1a receptor antagonist

순수함

≥98%

제품 특성

• ALogP: 3.4

이름과 식별자

• 정식 스마일: CN1CC2=C(C=CC(=C2)Cl)N3C(=NN=C3C4CCC(CC4)OC5=CC=CC=N5)C1
• IUPAC Name: 8-chloro-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• InChIKey: GMPZPHGHNDMRKL-UHFFFAOYSA-N
• INCHI: 1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3
• 이성체 SMILES: CN1CC2=C(C=CC(=C2)Cl)N3C(=NN=C3C4CCC(CC4)OC5=CC=CC=N5)C1
• 대체 CAS: 1228088-30-9
• MeSH 용어: 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-5,6-dihydro-5-methyl-1-(trans-4-(2-pyridinyloxy)cyclohexyl)-;8-Chloro-5-methyl-1-(trans-4-(2-pyridinyloxy)cyclohexyl)-5,6-dihydro-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine;balovaptan
• 분자량: 409.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Aralkylamines Alkyl aryl ethers Pyridines and derivatives Benzenoids Aryl chlorides Triazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alkyl aryl ether - Aralkylamine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - 1,2,4-triazole - Azole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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

관련 대상(인간)

AVPR1A Tclin Vasopressin V1a receptor (4 Activities)

Discover Target: AVPR1A

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

AVPR2 Tclin Vasopressin V2 receptor (0 Activities)

Discover Target: AVPR2

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

HTR2B Tclin 5-hydroxytryptamine receptor 2B (0 Activities)

Discover Target: HTR2B

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

OXTR Tclin Oxytocin receptor (0 Activities)

Discover Target: OXTR

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

AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

Discover Target: AVPR2

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

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

Discover Target: AVPR1A

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

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

Discover Target: HTR2B

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

관련 대상(비인간)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Mus musculus (284745 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture sensitive
• 분자량: 409.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 409.167 Da
• Monoisotopic Mass: 409.167 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 545.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1228088-30-9, the molecular formula is C22H24ClN5O, and the molecular weight is 409.91 g/mol. InChIKey GMPZPHGHNDMRKL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.