NVP-BHG712 - ≥98% , CAS No.940310-85-0

CAS: 940310-85-0 Cat. No.: N127928 Molecular Weight: 503.48 EC Number: 804-395-8

GRADE & PURITY ≥98%

Synonyms

4-Methyl-3-(1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-trifluoromethyl-phenyl)-benzamide | Benzamide, 4-methyl-3-((1-methyl-6-(3-pyridinyl)-1H-pyrazolo(3,4-d)pyrimidin-4-yl)amino)-N-(3-(trifluoromethyl)phenyl)- | CHEBI:91447 | BCP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

NVP-BHG712 is a specific EphB4 inhibitor with ED50 of 25 nM that discriminates between VEGFR and EphB4 inhibition; also shows activity against c-Raf, c-Src and c-Abl with IC50 of 0.395 μM, 1.266 μM and 1.667 μM, respectively.

Specifications

Synonyms

4-Methyl-3-(1-methyl-6-pyridin-3-yl-1H-pyrazolo[3, 4-d]pyrimidin-4-ylamino)-N-(3-trifluoromethyl-phenyl)-benzamide | Benzamide, 4-methyl-3-((1-methyl-6-(3-pyridinyl)-1H-pyrazolo(3, 4-d)pyrimidin-4-yl)amino)-N-(3-(trifluoromethyl)phenyl)- | CHEBI:91447 | BCP

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

NVP-BHG712 is a very potent, selective inhbitor of the receptor tyrosine kinase EphB4 (ED50 = 25 nM). NVP-BHG712 blocks Ephrin receptor autophosphorylation and VEGF-induced angiogenesis.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=C4C=NN(C4=NC(=N3)C5=CN=CC=C5)C
• IUPAC Name: 4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
• INCHI: 1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
• Isomeric SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=C4C=NN(C4=NC(=N3)C5=CN=CC=C5)C
• WGK Germany: 3
• Molecular Weight: 503.48
• Reaxy-Rn: 12906443
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12906443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Pyridinylpyrimidines Trifluoromethylbenzenes Aminobenzoic acids and derivatives p-Toluamides Pyrazolo[3,4-d]pyrimidines Benzamides Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Pyridines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Alkyl fluorides Organofluorides Organooxygen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Pyridinylpyrimidine - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - P-toluamide - Toluamide - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Toluene - Pyridine - Imidolactam - Pyrimidine - Heteroaromatic compound - Azole - Pyrazole - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Organic oxide - Organohalogen compound - Organofluoride - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Alkyl halide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

Discover Target: RAF1

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

EPHB2 Tchem Ephrin type-B receptor 2 (1899 Activities)

Discover Target: EPHB2

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)

Discover Target: EPHA2

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

EPHA3 Tchem Ephrin type-A receptor 3 (1582 Activities)

Discover Target: EPHA3

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

EPHA8 Tchem Ephrin type-A receptor 8 (790 Activities)

Discover Target: EPHA8

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

EPHA5 Tchem Ephrin type-A receptor 5 (1056 Activities)

Discover Target: EPHA5

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

EPHA4 Tchem Ephrin type-A receptor 4 (2022 Activities)

Discover Target: EPHA4

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

EPHA7 Tchem Ephrin type-A receptor 7 (1002 Activities)

Discover Target: EPHA7

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

EPHA6 Tchem Ephrin type-A receptor 6 (366 Activities)

Discover Target: EPHA6

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

U2OS (164939 Activities)

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

EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)

Discover Target: EPHB4

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

EPHB3 Tchem Ephrin type-B receptor 3 (1881 Activities)

Discover Target: EPHB3

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

EPHA1 Tchem Ephrin type-A receptor 1 (1040 Activities)

Discover Target: EPHA1

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

EPHB6 Tchem Ephrin type-B receptor 6 (487 Activities)

Discover Target: EPHB6

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

SARS-CoV-2 (38078 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO ≥100mg/mL Water <1.2mg/mL Ethanol ≥35mg/mL
• Sensitivity: Heat Sensitive
• Molecular Weight: 503.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 503.168 Da
• Monoisotopic Mass: 503.168 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 786.000
• 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