SC-51322

HCID 9933831

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 146032-79-3
표준 SMILES: O=C(CCSCc1ccco1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: CQBVTZDISUKDSX-UHFFFAOYSA-N
분자식: C22H20ClN3O4S
평균 분자량: 457.9 g/mol
단동위원소 질량: 457.086305

이름 및 식별자

우선 이름: SC-51322
IUPAC: 3-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
영어명: SC-51322
분자식: C22H20ClN3O4S
분자량: 457.93

이름 및 동의어

SC-51322146032-79-3SC513223-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,5]benzoxazepine-5-carbohydrazide3-chloro-N'-(3-(furan-2-ylmethylsulfanyl)propanoyl)-6H-benzo(b)(1,5)benzoxazepine-5-carbohydrazideRefChem:181636SC 513228-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide3-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazideCQBVTZDISUKDSX-UHFFFAOYSA-NC22H20ClN3O4SCHEMBL358653

이름 더 보기

SC-51322, EP1 receptor antagonist8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic Acid 2-[3-[(2-FuranylMethyl) thio]-1-oxopropyl]hydrazide8-Chloro-2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]-dibenz(Z)[b,f][1,4]oxazepine-10(11H)-carboxylicacidhydrazideDibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 8-chloro-, 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide

GTPL1924orb1704081SCHEMBL30108245BDBM85599DTXSID10433022GLXC-20434HMS3263N13Tox21_501186

데이터베이스 식별자

CAS: 146032-79-3
PubChem CID: 9933831
DTXSID: DTXSID10433022
ChEMBL: CHEMBL358653
EC Number: 662-647-0
Nikkaji: J732.239I

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 109 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 31
형식 전하: 0
복잡도: 628

물리화학적 성질

녹는점: 112 · 112-114°C
저장 조건: 4 °C · Store at +4°C
용해도: 10 mg/mL · DMSO: ≥10mg/mL
물리적 상태: 가루
색상: 흰색에서 황백색까지
InChI: 1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)
InChIKey: CQBVTZDISUKDSX-UHFFFAOYSA-N
SMILES: Clc1ccc2Oc3ccccc3CN(C(=O)NNC(=O)CCSCc4ccco4)c2c1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

개요The prostaglandin E2 (PGE2) receptor (EP1) is involved in triggering PGE2-mediated pain as well as neuronal survival and growth. SC-51322 is a selective EP1 antagonist that inhibits PGE2 signaling in a guinea pig ileum muscle strip assay with a pA2 value of 8.1 and demonstrates analgesic activity in a mouse writhing assay with an ED50 value of 0.9 mg/kg. It is pharmacologically similar to SC-51089, but does not release hydrazine, a known carcinogen to rats, as does SC-51089. SC-51322 potentiates the vasorelaxation of human pulmonary vein induced by PGE2 with an EC50 value of 7.75 μM.

용도A selective E-prostanoid receptor subtype 1 (EP1) receptor antagonist which shows antihypertensive effects.