Cgp-74588
기본 정보
- CAS
404844-02-6- 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 Ų
- 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
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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.
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