Sulmazole

HCID 5353CAS 73384-60-8

기본 정보

표준 SMILES: COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1
InChIKey: XMFCOYRWYYXZMY-UHFFFAOYSA-N
분자식: C14H13N3O2S
평균 분자량: 287.34 g/mol
단동위원소 질량: 287.07284766

개요

Sulmazole is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is a sulfoxide and an imidazopyridine.

이름 및 식별자

우선 이름: Sulmazole
IUPAC: 2-(2-methoxy-4-methylsulfinylphenyl)-1H-imidazo[4,5-b]pyridine
영어명: 2-[2-METHOXY-4-(METHYLSULFINYL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
분자식: C14H13N3O2S
분자량: 287.34

이름 및 동의어

sulmazole73384-60-8sulmazolVardaxSulmazolumDTXSID1040617NSC-757867HK56EH9K44CHEBI:349882-(2-Methoxy-4-(methylsulfinyl)phenyl)-3H-imidazo[4,5-b]pyridine2-[2-methoxy-4-(methylsulfinyl)phenyl]-1H-imidazo[4,5-b]pyridineDTXCID9020617

이름 더 보기

ar-l115bs5-b)pyridine,2-(2-methoxy-4-(methylsulfinyl)phenyl)-1h-imidazo(3H-Imidazo[4,5-b]pyridine, 2-[2-methoxy-4-(methylsulfinyl)phenyl]-

2-(2-Methoxy-4-(methylsulfinyl)phenyl)-1H-imidazo(4,5-b)pyridine2-(2-Methoxy-4-(methylsulfinyl)phenyl)-3H-imidazo(4,5-b)pyridine2-(2-Methoxy-4-[methylsulfinyl]phenyl)-1H-imidazo(4,5-b)pyridine1H-Imidazo(4,5-b)pyridine, 2-(2-methoxy-4-(methylsulfinyl)phenyl)-2-((2-methoxy-4-methylsulfinyl)phenyl)-H-imidazo(4,5-b)pyridine2-[2-methoxy-4-(methylsulfinyl)phenyl]-3H-imidazo[4,5-b]pyridineBWA746CMG-28734

데이터베이스 식별자

CAS: 73384-60-8
PubChem CID: 5353
DTXSID: DTXSID1040617
ChEMBL: CHEMBL286020
ChEBI: CHEBI:34988
UNII: HK56EH9K44
EC Number: 277-406-1
Nikkaji: J11.238K

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 87.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 368

실험 및 물리화학적 성질

Collision Cross Section · 2건

166.4 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

178.7 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 203 · 203-205°
끓는 점: 527.3 · 527.3±60.0 °C(Predicted)
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 6 · 6+-.0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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
rtecs: NJ5749500
독성: LD50 in albino mice (mg/kg): 560 orally; 163 i.v. (Diederen, Kadatz)
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).

Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.

공급사13 곳

Sinoway Industrial co., ltd.+86-0592-5800732 +86-13806035118 · [email protected]

InvivoChem中国13549236410 · [email protected]

武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]

武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]

上海遐瑞医药科技有限公司+86 21 61551611

추가 설명

정의ChEBI: An imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardi tonic agent.

연결된 노트

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