조메피락

Zomepirac

HCID 5733

기본 정보

CAS: 33369-31-2
표준 SMILES: Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
분자식: C15H14ClNO3
평균 분자량: 291.73 g/mol
단동위원소 질량: 291.06622099

개요

Zomepirac is a monocarboxylic acid, a member of pyrroles, an aromatic ketone and a member of monochlorobenzenes. It has a role as a non-steroidal anti-inflammatory drug and a cardiovascular drug. It is functionally related to an acetic acid.

이름 및 식별자

우선 이름: Zomepirac
IUPAC: 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid
현지명: 조메피락
영어명: zomepirac
분자식: C15H14ClNO3
분자량: 291.73

이름 및 동의어

zomepirac33369-31-25-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acidZomepiracumZomepiraco[5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid822G987U9JDTXSID9023754CHEBI:35859(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl)acetic acidRefChem:905377DTXCID803754

이름 더 보기

조메피락Zomepirac free acidZXVNMYWKKDOREA-UHFFFAOYSA-N1H-Pyrrole-2-acetic acid, 5-(4-chlorobenzoyl)-1,4-dimethyl-2-(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl)acetic acid

M01AB045-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate dihydrate251-474-22-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acidCHEMBL194901H-Pyrrole-2-aceticacid, 5-(4-chlorobenzoyl)-1,4-dimethyl-Zomepiracum [INN-Latin]1,4-Dimethyl-5-p-chlorobenzoylpyrrole-2-acetic acid

데이터베이스 식별자

CAS: 33369-31-2、64092-49-5
PubChem CID: 5733
DTXSID: DTXSID9023754
ChEMBL: CHEMBL19490
ChEBI: CHEBI:35859
UNII: 822G987U9J
EC Number: 251-474-2
Nikkaji: J21.385C

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 59.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 20
형식 전하: 0
복잡도: 379

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Human DrugsPharmaceuticals

Collision Cross Section170.44 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 178 · 178-179°
끓는 점: 470.8 · 470.8±45.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
용해도: 메탄올(약간 용해됨), 물(약간 용해됨)
산도 계수 (pKa): 4.57 · pKa 4.57(H2O-EtOH (1:1 v/v)) (Uncertain)
물리적 상태: 고체
색상: 황백색에서 노란색까지
안정성: 흡습성

안전 및 규제

유해성 정보

Other Safety InformationIMAP assessments - 1H-Pyrrole-2-acetic acid, 5-(4-chlorobenzoyl)-1,4-dimethyl-: Environment tier I assessment

독성 정보

Drug Induced Liver Injury · 4건

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

zomepirac

DILI Negative

DOI:10.1016/j.drudis.2019.09.022

화학 및 산업

약리 정보

ATC Code · 2건

M - Musculo-skeletal system

QM - Musculo-skeletal system

Metabolism/MetabolitesZomepirac has known human metabolites that include Zomepirac O-glucuronide.

MeSH Pharmacological Classification · 1건

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.