8-Hydroxy-2-methyl-4(3H)-quinazolinone

HCID 135398517CAS 90417-38-2

기본 정보

표준 SMILES: Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
분자식: C9H8N2O2
평균 분자량: 176.17 g/mol
단동위원소 질량: 176.0585775

개요

NU 1025 is a member of the class of quinazolines that is quinazolin-4(1H)-one substituted by a hydroxy group at position 8 and a methyl group at position 2. It has been shown to exhibit inhibitory activity against poly(ADP-ribose) polymerase. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of phenols and a member of quinazolines.

이름 및 식별자

우선 이름: 8-Hydroxy-2-methyl-4(3H)-quinazolinone
IUPAC: 8-hydroxy-2-methyl-3H-quinazolin-4-one
영어명: NU1025
분자식: C9H8N2O2
분자량: 176.17

이름 및 동의어

90417-38-2NU1025Nu 10258-HYDROXY-2-METHYL-4(3H)-QUINAZOLINONENU-1025X5ZL2C7V9BNSC-6968074(1H)-Quinazolinone, 8-hydroxy-2-methyl-CHEBI:75399DTXSID20238166RefChem:854941DTXCID40160657

이름 더 보기

NSC 696807NU1025 ，S7730NU1025 USP/EP/BPNU1025 (NSC 696807)NU1025, 10 mM in DMSOPARP Inhibitor VI, NU10258-Hydroxy-2-methylquinazolin-4(3H)

8-hydroxy-2-methyl-3-hydroquinazolin-4-one8-Hydroxy-2-methylquinazolin-4(3H)-one8-Hydroxy-2-methylquinazoline-4-one8-hydroxy-2-methyl-1H-quinazolin-4-one8-Hydroxy-2-methyl-3H-quinazolin-4-one8-hydroxy-2-methylquinazolin-4(1H)-oneMFCD009425558-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE

데이터베이스 식별자

CAS: 90417-38-2
PubChem CID: 135398517
DTXSID: DTXSID20238166
ChEMBL: CHEMBL123904
ChEBI: CHEBI:75399
UNII: X5ZL2C7V9B
EC Number: 635-868-5
Nikkaji: J708.196K

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 61.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 262

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 253 · 253-258°C
끓는 점: 345.4 · 345.4±44.0 °C(Predicted)
밀도: 1.42 · 1.42
저장 조건: 20 °C · −20°C
용해도: 35 mg/mL, · DMSO: 35mg/mL, 가용성
물리적 상태: 고체
산도 계수 (pKa): 8.68 · 8.68±0.20(Predicted)
색상: 회백색
InChI: 1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
SMILES: CC1=Nc2c(O)cccc2C(=O)N1

화학적 성질

Off-White to Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29335990
risk_code: 22
hazard_code: Xn
safety_code: 26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요NU 1025 is an inhibitor of poly(ADP-ribose) polymerases (PARP) (IC50 = 400 nM). It enhances the cytotoxicity of γ-irradiation and certain anticancer drugs. NU 1025 is also used to study the regulation of deoxyribonucleic acid repair by PARP enzymes.

상·하류 제품 정보

상류 원료

공급사50 곳

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

武汉易泰科技有限公司上海分公司18930552037 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

United Life Science020-82099279 18988941402 · [email protected]

InvivoChem中国13549236410 · [email protected]

추가 설명

정의ChEBI: A member of the class of quinazolines that is quinazolin-4(1H)-one substituted by a hydroxy group at position 8 and a methyl group at position 2. It has been shown to exhibit inhibitory activity against poly(ADP-ribose) polymerase.

연결된 노트

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