Cgp-74588

HCID 9869737CAS 404844-02-6

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기본 정보

표준 SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BQQYXPHRXIZMDM-UHFFFAOYSA-N
분자식: C28H29N7O
평균 분자량: 479.6 g/mol
단동위원소 질량: 479.24335855

개요

N-Demethylated piperazine is a member of benzamides.

이름 및 식별자

우선 이름: Cgp-74588
IUPAC: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
영어명: N-Desmethyl Imatinib
분자식: C28H29N7O
분자량: 479.58

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3
극성 표면적: 95.1 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 7
회전 가능 결합 수: 7
무거운 원자 수: 36
형식 전하: 0
복잡도: 679

물리화학적 성질

녹는점: 99 · 99-101°C
밀도: 1.268 · 1.268±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 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
물리적 상태: A lyophilized solid
산도 계수 (pKa): 13.28 · 13.28±0.70(Predicted)
색상: Light yellow to yellow
생물학적 소스: 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

화학적 성질

Off-White to Pale-Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesMuta. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 29339900
safety_code: 24/25
Hazard Classifications: Carc. 2Lact.Muta. 2Repr. 1B
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

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

Tissue LocationsKidney

Cellular LocationsExtracellular

응용 분야 · 2건

개요N-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.

용도N-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.