DBPR112 - Moligand™, ≥98% , CAS No.1226549-49-0

CAS: 1226549-49-0 Cat. No.: D647633 Summenformel: C₃₂H₃₁N₅O₃ Molekulargewicht: 533.62 PubChem CID: 46212971

QUALITÄT & REINHEIT Moligand™, ≥98%

Synonyms

(S,E)-4-(Dimethylamino)-N-(3-(4-((2-hydroxy-1-phenylethyl)amino)-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl)but-2-enamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Gozanertinib is an furanopyrimidine-based EGFR inhibitor with IC50s of 15 nM and 48 nM for EGFRWT and EGFRL858R/T790M, respectively. Gozanertinib can occupy the ATP-binding site. Gozanertinib has significant antitumor efficacy.

Spezifikationen

Synonyme

(S,E)-4-(Dimethylamino)-N-(3-(4-((2-hydroxy-1-phenylethyl)amino)-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl)but-2-enamide

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

DBPR112 is an orally active furanopyrimidine-based EGFR inhibitor with IC 50 s of 15 nM and 48 nM for EGFR WT and EGFR L858R/T790M , respectively. DBPR112 can occupy the ATP-binding site. DBPR112 has significant antitumor efficacy.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CN(C)CC=CC(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)NC(CO)C4=CC=CC=C4)C5=CC=CC=C5

IUPAC Name

(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

InChIKey

NQAMTZUVRFRJCZ-VMMYIZNOSA-N

INCHI

1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1

Isomere SMILES

CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)N[C@H](CO)C4=CC=CC=C4)C5=CC=CC=C5

PubChem CID

46212971

Molekulargewicht

533.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Furans
      • Subclass Diphenylfurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Furans
• Subclass: Diphenylfurans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3-diphenylfurans
• Alternative Parents: Anilides Furo[2,3-d]pyrimidines N-arylamides Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3-diphenylfuran - Furo[2,3-d]pyrimidine - Anilide - N-arylamide - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 2,3-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C3-positions.
• 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

Zugehörige Ziele (menschlich)

EGFR Tclin Epidermal growth factor receptor (3 Activities)

Discover Target: EGFR

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)

Discover Target: BLK

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

ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)

Discover Target: ERBB4

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

STK10 Tchem Serine/threonine-protein kinase 10 (2119 Activities)

Discover Target: STK10

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

BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)

Discover Target: BMX

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

SLK Tchem Serine/threonine-protein kinase 2 (1640 Activities)

Discover Target: SLK

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

NCI-H1975 (4994 Activities)

Explore this target

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

A-431 (6446 Activities)

Explore this target

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

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

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

TXK Tchem Tyrosine-protein kinase TXK (1590 Activities)

Discover Target: TXK

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

Zugehörige Ziele (nicht menschlich)

Tec Tyrosine-protein kinase TEC (25 Activities)

Discover Target: Tec

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 250 mg/mL (468.50 mM; Need ultrasonic)
• Molekulargewicht: 533.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 533.243 Da
• Monoisotopic Mass: 533.243 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1