基本情報
- 標準SMILES
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1- InChIKey
BAINIUMDFURPJM-UHFFFAOYSA-N- 分子式
- C27H30N4O
- 平均分子量
- 426.6 g/mol
- 単同位体質量
- 426.24196158
概要
Oxatomide is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug. It has a role as a geroprotector, a H1-receptor antagonist, a serotonergic antagonist, an anti-allergic agent and an anti-inflammatory agent. It is a member of benzimidazoles, a N-alkylpiperazine and a diarylmethane.
名称と識別子
- 優先名称
- Oxatomide
- IUPAC
- 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one
- 現地名
- オキサトミド
- 英語名
- Oxatomide
- 分子式
- C27H30N4O
- 分子量
- 426.55
名称と別名
名称をさらに表示
データベース識別子
- CAS
60607-34-3- PubChem CID
- 4615
- DTXSID
DTXSID4045181- ChEMBL
CHEMBL13828- ChEBI
CHEBI:31943- UNII
- J31IL9Z2EE
- EC Number
- 262-320-9
- Nikkaji
- J18.379B
物性
構造計算による物性
- XLogP
- 4.1
- 極性表面積
- 38.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 7
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 574
実験および物理化学的性質
物理化学的性質
- 融点
- 153.6 C · 153.60C
- 沸点
- 541.98 °C · 541.98°C (rough estimate)
- 比重(密度)
- 1.1239 · 1.1239 (rough estimate)
- 屈折率
- 1.6 · 1.6000 (estimate)
- 貯蔵温度
- Refrigerator
- 溶解性
- DMSO:可溶
- 外見
- 白い固体。
- 酸解離定数(Pka)
- 12.2 · 12.20±0.30(Predicted)
- 色
- 白い
- InChI
- 1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
- InChIKey
- BAINIUMDFURPJM-UHFFFAOYSA-N
- SMILES
- O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5
- CAS データベース
- 60607 · 60607-34-3(CAS DataBase Reference)
化学的性質
化学的特性White Powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
毒性情報
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Oxatomide
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
安全データ
- wgk
- 3
- rtecs
- DE2276000
- 毒性
- LD50 in guinea pigs, mice, rats (mg/kg): 320, >2560, >2560 orally; 23, 27, 30 i.v. (Richards)
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
ATC Code
R - Respiratory system
QR - Respiratory system
MeSH Pharmacological Classification
Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.
Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475)
Drugs that are used to treat asthma.
応用分野
用途生理研究用、アレルギー疾患の発症機構の研究。
用途抗ヒスタミン作用及びケミカ ルメディエーター遊離抑制作用を示します。
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
関連ノート
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