JNJ-18038683 - Moligand™, ≥98% , Antagonist of 5-HT 7 receptor, CAS No.851376-05-1, Antagonist of 5-HT 7 receptor

CAS: 851376-05-1 Cat. No.: J611257 Molecular Weight: 529.97 PubChem CID: 11249539

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-(4-chlorophenyl)-1-(phenylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-d]azepine | 28PGH5X4OQ | SCHEMBL2076477 | GTPL8432 | UNII-28PGH5X4OQ | 3-(4-Chlorophenyl)-1,4,5,6,7,8-hexahydro-1-(phenylmethyl)pyrazolo[3,4-d]azepine | JNJ-18038683 free base

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

JNJ-18038683 is a 5-Hydroxytryptamine Type 7 (5-HT7) receptor antagonist, with pKis of 8.19, 8.20 for rat and human 5-HT7 in HEK293 cells, respectively.

Specifications

Synonyms

3-(4-chlorophenyl)-1-(phenylmethyl)-5, 6, 7, 8-tetrahydro-4H-pyrazolo[5, 4-d]azepine | 28PGH5X4OQ | SCHEMBL2076477 | GTPL8432 | UNII-28PGH5X4OQ | 3-(4-Chlorophenyl)-1, 4, 5, 6, 7, 8-hexahydro-1-(phenylmethyl)pyrazolo[3, 4-d]azepine | JNJ-18038683 free base

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 7 receptor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528764998
• Canonical Smiles: C1CNCCC2=C1C(=NN2CC3=CC=CC=C3)C4=CC=C(C=C4)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• IUPAC Name: 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
• InChIKey: DIQZMBPDLFAJLK-UHFFFAOYSA-N
• INCHI: 1S/C20H20ClN3.C6H8O7/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,22H,10-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• Isomeric SMILES: C1CNCCC2=C1C(=NN2CC3=CC=CC=C3)C4=CC=C(C=C4)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Alternate CAS: 851376-05-1
• PubChem CID: 11249539
• MeSH Entry Terms: 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydro-1-(phenylmethyl)pyrazolo(3,4-d)azepine 2-hydroxy-1,2,3-propanetricarboxylate;JNJ-18038683
• Molecular Weight: 529.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Tricarboxylic acids and derivatives Chlorobenzenes Azepines Aralkylamines Aryl chlorides Alpha hydroxy acids and derivatives Tertiary alcohols Heteroaromatic compounds Dialkylamines Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Phenylpyrazole - Tricarboxylic acid or derivatives - Azepine - Chlorobenzene - Halobenzene - Aralkylamine - Alpha-hydroxy acid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Alcohol - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

HTR7 Tclin 5-hydroxytryptamine receptor 7 (1 Activities)

Discover Target: HTR7

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

HTR1A Tclin 5-hydroxytryptamine receptor 1A (1 Activities)

Discover Target: HTR1A

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

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

Discover Target: HTR1A

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)

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

Discover Target: Htr7

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 337.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 337.135 Da
• Monoisotopic Mass: 337.135 Da
• Topological Polar Surface Area: 29.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 390.000
• 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