BPR1J-097 - Moligand™,≥98% , CAS No.1327167-19-0

CAS: 1327167-19-0 Cat. No.: B412246 Molecular Weight: 516.61

GRADE & PURITY Moligand™, ≥98%

Synonyms

BPR1J097

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

BPR1J-097 is a novel potent inhibitor of FLT3 with IC50 of 11 nM.

Specifications

Synonyms

BPR1J097

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

BPR1J-097 is a novel potent inhibitor of FLT3 with IC50 of 11\u2009nM.

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5
• IUPAC Name: N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• InChIKey: RRKKHABFIOHAOI-UHFFFAOYSA-N
• INCHI: 1S/C27H28N6O3S/c1-32-14-16-33(17-15-32)23-12-10-20(11-13-23)27(34)28-26-19-25(29-30-26)21-6-5-7-22(18-21)31-37(35,36)24-8-3-2-4-9-24/h2-13,18-19,31H,14-17H2,1H3,(H2,28,29,30,34)
• Isomeric SMILES: CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5
• Molecular Weight: 516.61
• Reaxy-Rn: 54563822
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54563822&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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Phenylpyrazoles Sulfanilides Benzenesulfonamides Aminobenzoic acids and derivatives Benzamides Benzenesulfonyl compounds Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines N-methylpiperazines Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Phenylpyrazole - Aminobenzoic acid or derivatives - Sulfanilide - Benzenesulfonamide - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzoyl - N-alkylpiperazine - N-methylpiperazine - Imidolactam - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Aminosulfonyl compound - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxamide group - Amino acid or derivatives - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic oxide - 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)

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (2 Activities)

Discover Target: FLT3

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

FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)

Discover Target: FLT1

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 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

• Molecular Weight: 516.600 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 516.194 Da
• Monoisotopic Mass: 516.194 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 845.000
• 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