SC-51322

HCID 9933831

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 146032-79-3
標準SMILES: O=C(CCSCc1ccco1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: CQBVTZDISUKDSX-UHFFFAOYSA-N
分子式: C22H20ClN3O4S
平均分子量: 457.9 g/mol
単同位体質量: 457.086305

名称と識別子

優先名称: SC-51322
IUPAC: 3-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
現地名: SC-51322
英語名: SC-51322
分子式: C22H20ClN3O4S
分子量: 457.93

名称と別名

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

名称をさらに表示

6-クロロ-N'-(3-{[(フラン-2-イル)メチル]スルファニル}プロパノイル)-2-オキサ-9-アザトリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,11,13-ヘキサエン-9-カルボヒドラジドN2-[3-[[(フラン-2-イル)メチル]チオ]プロピオニル]-8-クロロジベンゾ[b,f][1,4]オキサゼピン-10(11H)-カルボヒドラジド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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.5
極性表面積: 109 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 31
形式電荷: 0
複雑度: 628

物理化学的性質

融点: 112 · 112-114°C
貯蔵温度: 4 °C · Store at +4°C
溶解性: 10 mg/mL以上 · DMSO：10mg/mL以上
外見: 粉
色: ホワイトからオフホワイト
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

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: 6.1
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 4 件

用途強力な EP1 プロスタノイド受容体アンタゴニストです（Ki = 13.8 nM）。in vivo において鎮痛作用を示します。

用途強力な EP1 プロスタノイド受容体アンタゴニストです（Ki = 13.8 nmol/l）。in vivo において鎮痛作用を示します。

説明The 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.

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