BGJ398 (NVP-BGJ398) - Moligand™, ≥98% , Fibroblast growth factor receptor inhibitor, CAS No.872511-34-7, Fibroblast growth factor receptor inhibitor

CAS: 872511-34-7 Cat. No.: N127052 Molecular Weight: 560.48

GRADE & PURITY Moligand™, ≥98%

Synonyms

BGJ398 (NVP-BGJ398) | 872511-34-7 (free base) | AKOS000295891 | WHO 10032 | 3-(2,6-Dichloro-3,5-dimethoxyphenyl)-1-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1-methylurea | BCP0726000187 | DB11886 | Infigratinib | Q27075200 | SCHEMBL374435

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BGJ398 (NVP-BGJ398) is a potent and selective FGFR inhibitor for FGFR1/2/3 with IC50 of 0.9 nM/1.4 nM/1 nM, >40-fold selective for FGFR versus FGFR4 and VEGFR2, and little activity to Abl, Fyn, Kit, Lck, Lyn and Yes. Phase 2.
A potent and selective inhibitor of Flg (FGFR-1), Bek (FGFR-2), FGFR-3 and FGFR-4.

Specifications

Synonyms

BGJ398 (NVP-BGJ398) | 872511-34-7 (free base) | AKOS000295891 | WHO 10032 | 3-(2, 6-Dichloro-3, 5-dimethoxyphenyl)-1-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1-methylurea | BCP0726000187 | DB11886 | Infigratinib | Q27075200 | SCHEMBL374435

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

BGJ398 is a potent and selective fibroblast growth factor receptor family inhibitor for Flg (FGFR-1), Bek (FGFR-2), FGFR-3 and FGFR-4.

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

Mechanism of action

Fibroblast growth factor receptor inhibitor

Purity

≥98%

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea
• InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
• INCHI: 1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
• Isomeric SMILES: CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl
• Molecular Weight: 560.48
• Reaxy-Rn: 12512466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12512466&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 Dimethoxybenzenes N-phenylureas Methoxyanilines Dialkylarylamines Dichlorobenzenes Phenoxy compounds Anisoles Alkyl aryl ethers N-alkylpiperazines Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Ureas Trialkylamines Secondary amines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Dimethoxybenzene - M-dimethoxybenzene - N-phenylurea - Methoxyaniline - 1,3-dichlorobenzene - Phenol ether - Methoxybenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - Anisole - Halobenzene - N-alkylpiperazine - Chlorobenzene - Alkyl aryl ether - Aminopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Pyrimidine - Benzenoid - Heteroaromatic compound - Carbonic acid derivative - Urea - Tertiary amine - Tertiary aliphatic amine - Azacycle - Secondary amine - Ether - Organic oxygen compound - Organooxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - 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: N-arylpiperazine - ureas - aminopyrimidine - dichlorobenzene - N-alkylpiperazine

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)

FGFR1 Tclin Fibroblast growth factor receptor 1 (6 Activities)

Discover Target: FGFR1

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

FGFR2 Tclin Fibroblast growth factor receptor 2 (4 Activities)

Discover Target: FGFR2

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

FGFR4 Tclin Fibroblast growth factor receptor 4 (3 Activities)

Discover Target: FGFR4

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

FGFR3 Tclin Fibroblast growth factor receptor 3 (4 Activities)

Discover Target: FGFR3

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

SMO Tclin Smoothened homolog (1 Activities)

Discover Target: SMO

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

KDR Tclin Vascular endothelial growth factor receptor 2 (1 Activities)

Discover Target: KDR

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

Chemical and Physical Properties

• Solubility: DMSO 1 mg/mL heating (1 mM);Water <1 mg/mL (<1 mM);Ethanol <1 mg/mL (<1 mM)
• Molecular Weight: 560.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 559.187 Da
• Monoisotopic Mass: 559.187 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 724.000
• 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