基本情報
- CAS
140-64-7- 標準SMILES
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO- InChIKey
YBVNFKZSMZGRAD-UHFFFAOYSA-N- 分子式
- C19H24N4O2.2C2H6O4S
- 平均分子量
- 592.7 g/mol
- 単同位体質量
- 592.18728571
概要
Pentamidine isethionate appears as odorless white or almost white crystals or powder. Odor also reported as a slight butyric odor. Very bitter taste. pH (5% aqueous solution) 4.5-6.5. (NTP, 1992)
名称と識別子
- 優先名称
- Pentamidine Isethionate
- IUPAC
- 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
- 現地名
- ペンタミジンイセチオン酸塩
- 英語名
- Pentamidine isethionate
- 分子式
- C23H36N4O10S2
- 分子量
- 592.68
名称と別名
PENTAMIDINE ISETHIONATE140-64-7Pentamidine diisethionate4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)Pentamidine isetionatePentacarinatPentamidine diisetionateNebupentLomidinPneumopentDiamidineLomidine isoethionate
名称をさらに表示
ペンタミジンイセチオン酸塩4,4'-[1,5-ペンタンジイルビス(オキシ)]ビス[ベンゼンカルボイミドアミド]/2-ヒドロキシエタンスルホン酸,(1:2)ロミジンイソエチオナートベナンバックスペンタミジンジイセチオナートイセチオン酸ペンタミジンペンタミジンイセチオナートニイセチオン酸ペンタミジンイセチオン酸ペンタミジン塩ペンタミジン イセチオン酸塩ペンタミジンイセチオン酸塩 (JAN)4,4′-[1,5-ペンタンジイルビス(オキシ)]ビス[ベンゼンカルボイミドアミド]/2-ヒドロキシエタンスルホン酸,(1:2)2512RPM&B-800RP-2512BenambaxAeropentBanaMbax
PENTAMUSAF XR-10DTXSID5023796RP 2512OCZ103-OSPentamidini isetionasWR 4931V2P3K60DA2
物性
構造計算による物性
- 極性表面積
- 284 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 12
- 回転可能結合数
- 14
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 493
実験および物理化学的性質
Chemical ClassesOther Uses -> Pharmaceuticals
Solubility
greater than or equal to 100 mg/mL at 66 °F (NTP, 1992)
Water > 30 (mg/mL)
Acetate buffer, pH 4 ~2.5 (mg/mL)
Carbonate buffer, pH 9 < 1 (mg/mL)
0.1 N HCl ~2.5 (mg/mL)
0.1 NaOH < 1 (mg/mL)
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Melting Point370 to 378 °F (NTP, 1992)
Physical DescriptionPentamidine isethionate appears as odorless white or almost white crystals or powder. Odor also reported as a slight butyric odor. Very bitter taste. pH (5% aqueous solution) 4.5-6.5. (NTP, 1992)
Stability/Shelf Life
Bulk: The compound was found to be stable in the bulk form when exposed to light at ambient or 60 ° C temperature for 90 days. Solution: Pentamidine isethionate was found to be stable as a solution in normal saline at room temperature over a 72 hour period.
Collision Cross Section174.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include fall in blood pressure, hypotension, hypoglycemia, dizziness, tachycardia, flushing, itching and an increase in blood urea. Other symptoms include pain and abscess formation at the site of injection, hyperglycemia, hematological disturbances, vomiting, liver and kidney dysfunction, dizziness, headache, breathlessness and fainting. It has caused local reactions and reversible uremia in an infant. It has also caused fever and profound fatal acidosis in a teen. It can cause hemorrhage and dermatitis via intramuscular routes. Other symptoms include cardiac arrhythmias, leukopenia, hypocalcemia, Stevens-Johnson syndrome, thrombocytopenia, confusion and hallucinations. Symptoms of exposure to a related compound include convulsions and liver and kidney damage. Other symptoms include pancreatitis. It may also cause diabetes mellitus.
Hazards SummaryImmunological contact urticaria documented in pharmaceutical and healthcare workers; [Kanerva, p. 219]
Reactive GroupAlcohols and Polyols
Reactivity ProfileCan decompose on prolonged exposure to light.
化学と産業
薬理情報
ATC Code
P01CX01
P - Antiparasitic products, insecticides and repellents
Metabolism/MetabolitesHepatic.
Half Life: 9.1-13.2 hours
FDA Pharmacological Classification
PENTAMIDINE ISETHIONATE
Antiprotozoal [EPC]
MeSH Pharmacological Classification
Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
Substances that are destructive to protozoans.
Agents destructive to the protozoal organisms belonging to the suborder TRYPANOSOMATINA.
用途と製造
UsesFor the treatment of pneumonia due to <i>Pneumocystis carinii</i>.
応用分野
使用Pentamidine isethionate salt has been used:as a positive control for anti-leishmanial, anti-plasmodial and cytotoxic assaysas a prototypical compound to analyse the inhibitor effect on human ether-a-go-go-related gene (HERG) K+ channel traffickingas an anti-leishmanial agent in promastigotes
一般的な説明Odorless white or almost white crystals or powder. Odor also reported as a slight butyric odor. Very bitter taste. pH (5% aqueous solution) 4.5-6.5.
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