Cgp-74588 (HCID 9869737)

概要

N-Demethylated piperazine is a member of benzamides.

名称と識別子

優先名称: Cgp-74588
IUPAC: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
現地名: CGP-74588
英語名: N-Desmethyl Imatinib
分子式: C28H29N7O
分子量: 479.58

名称と別名

N-Desmethyl Imatinib404844-02-6N-DesmethylimatinibNorimatinibCGP-74588N Desmethyl imatinib6GOH0N63QDCGP 74588STI-50900STI-509-00CGP74588DTXSID80193500

名称をさらに表示

N-{4-メチル-3-[4-(ピリジン-3-イル)ピリミジン-2-イル]フェニル}-4-[(ピペラジン-1-イル)メチル]ベンズアミドN-[4-メチル-3-[4-(3-ピリジル)ピリミジン-2-イル]フェニル]-4-(ピペラジノメチル)ベンズアミドN-[3-[[4-(3-ピリジニル)ピリミジン-2-イル]アミノ]-4-メチルフェニル]-4-[(ピペラジン-1-イル)メチル]ベンズアミドN-デスメチル-STIN-[4-メチル-3-[4-(3-ピリジル)-2-ピリミジニルアミノ]フェニル]-4-(ピペラジノメチル)ベンズアミドN-[3-[4-(3-ピリジニル)-2-ピリミジニルアミノ]-4-メチルフェニル]-4-(ピペラジノメチル)ベンズアミドN-[3-[4-(3-ピリジニル)ピリミジン-2-イルアミノ]-4-メチルフェニル]-4-(ピペラジノメチル)ベンズアミドN-デスメチルイマチニブ4-(ピペラジノメチル)-N-[4-メチル-3-[4-(3-ピリジル)ピリミジン-2-イルアミノ]フェニル]ベンズアミドN-(4-メチル-3-{[4-(ピリジン-3-イル)ピリミジン-2-イル]アミノ}フェニル)-4-[(ピペラジン-1-イル)メチル]ベンズアミドN-DesmethyLImatinib Impurity FSTI 509-00no mesylateImatinib Imp.FN-methylimatinibDesMethyl IMatinib

Benzamide, N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-4-(1-piperazinylmethyl)-RefChem:575417DTXCID50115991Imatinib EP Impurity CUNII-6GOH0N63QDN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamideMFCD07369291n-desmethyl imatinib;n-{4-methyl-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)phenyl}-4-(piperazin-1-ylmethyl)benzamide

データベース識別子

CAS: 404844-02-6
PubChem CID: 9869737
DTXSID: DTXSID80193500
ChEMBL: CHEMBL2386594、CHEMBL3040018
ChEBI: CHEBI:169508
UNII: 6GOH0N63QD
EC Number: 112-387-4
Nikkaji: J1.690.778B

物性

構造計算による物性

XLogP: 3
極性表面積: 95.1 Å²
水素結合供与体数: 3
水素結合受容体数: 7
回転可能結合数: 7
重原子数: 36
形式電荷: 0
複雑度: 679

物理化学的性質

融点: 99 · 99-101°C
比重(密度): 1.268 · 1.268±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: 16 mg/ml; · DMF: 16 mg/ml; DMF:PBS (pH 7.2) (1:4): 0.20 mg/ml; DMSO: 14 mg/ml; Ethanol: 0.20 mg/ml
外見: A lyophilized solid
酸解離定数(Pka): 13.28 · 13.28±0.70(Predicted)
色: Light yellow to yellow
由来生物: synthetic
InChIKey: BQQYXPHRXIZMDM-UHFFFAOYSA-N
SMILES: C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)(=O)C1=CC=C(CN2CCNCC2)C=C1

化学的性質

化学的特性Off-White to Pale-Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesMuta. 2 (100%)

安全データ

wgk: WGK 3
hs_code: 29339900
safety_code: 24/25
Hazard Classifications: Carc. 2Lact.Muta. 2Repr. 1B
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

Metabolism/MetabolitesN-desmethylimatinib is a known human metabolite of imatinib.

Tissue LocationsKidney

Cellular LocationsExtracellular

応用分野 · 2 件

説明N-desmethyl Imatinib is a major active metabolite of imatinib , an anticancer agent that selectively targets tyrosine kinases, including Bcr-ABL, platelet-derived growth factor receptor (PDGFR), and KIT. N-desmethyl Imatinib is formed when imatinib undergoes demethylation by the cytochrome P450 (CYP) isomer CYP3A4. N-desmethyl Imatinib has the same in vitro potency at Bcr-ABL kinase as imatinib (IC50 = 38 nM for both) but is only present in plasma at 10-15% of the levels of imatinib, indicating the majority of the anticancer activity can be attributed to the parent compound.

使用N-Desmethyl Imatinib (Imatinib EP Impurity C) is a metabolite of Gleevec, a tyrosine kinase inhibitor which is highly specific for BCR-ABL, the enzyme associated with chronic myelogenous leukemia (CML) and certain forms of acute lymphoblastic leukemia (ALL). It is a COVID19-related research product.