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CP-122721

HCID 9821217
새 노트새 반응견적 요청하기인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
145742-28-5
표준 SMILES
COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey
ZIWFCOIGUNPHPM-HKUYNNGSSA-N
분자식
C20H23F3N2O2
평균 분자량
380.4 g/mol
단동위원소 질량
380.17116247

개요

CP-122721, neurokinin 1 (NK1) antagonist is developed by Pfizer to treat depression, emesis, and inflammatory diseases including asthma and irritable bowel syndrome.

이름 및 식별자

우선 이름
CP-122721
IUPAC
(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
영어명
(2S,3S)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenyl-piperidin-3-amine
분자식
C20H23F3N2O2
분자량
380.4

이름 및 동의어

CP-122721145742-28-5DTXSID9047251R7OYP6N58FCp 122721CP-122,721CP 122,721DTXCID7027251(2S,3S)-2-phenyl-3-((5-trifluoromethoxy-2-methoxy)benzylamino)piperidine3-(2-methoxy-5-trifluoromethoxybenzyl)amino-2-piperidine(2S,3S)-N-{[2-METHOXY-5-(TRIFLUOROMETHOXY)PHENYL]METHYL}-2-PHENYLPIPERIDIN-3-AMINE(+)-CP-122,721
이름 더 보기
UNII-R7OYP6N58F(+)-CP 122721(CP 122721)(2S,3S)-N-2-Methoxy-5-(trifluoromethoxy)benzyl-2-phenyl-3-piperidinamine( )-(2S,3S)-3-(2-Methoxy-5-trifluoromethoxybenzyl)amino-2- phenylpiperidine(2S,3S)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenyl-piperidin-3-amine
(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine3-Piperidinamine, N-((2-methoxy-5-(trifluoromethoxy)phenyl)methyl)-2-phenyl-, (2S,3S)-3-Piperidinamine, N-((2-methoxy-5-(trifluoromethoxy)phenyl)methyl)-2-phenyl-, (2S-cis)-(2S,3S)-N-((2-methoxy-5-(trifluoromethoxy)phenyl)methyl)-2-phenylpiperidin-3-amine3-Piperidinamine, N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenyl-, (2S,3S)-RefChem:579354()-(2S,3S)-3-(2-Methoxy-5-trifluoromethoxybenzyl)amino-2-phenylpiperidine(2S,3S)-N-(2-methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine

데이터베이스 식별자

CAS
145742-28-5
PubChem CID
9821217
DTXSID
DTXSID9047251
ChEMBL
CHEMBL319118
UNII
R7OYP6N58F
Nikkaji
J751.220A

물성

구조 계산 물성

XLogP
4.1
극성 표면적
42.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
7
회전 가능 결합 수
6
무거운 원자 수
27
형식 전하
0
복잡도
443

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section183.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9047251]

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

독성 정보

Treatment · 1건

If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally.

Health Effects · 1건

Acute exposure to cholinesterase inhibitors can cause a cholinergic crisis characterized by severe nausea/vomiting, salivation, sweating, bradycardia, hypotension, collapse, and convulsions. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. Accumulation of ACh at motor nerves causes overstimulation of nicotinic expression at the neuromuscular junction. When this occurs symptoms such as muscle weakness, fatigue, muscle cramps, fasciculation, and paralysis can be seen. When there is an accumulation of ACh at autonomic ganglia this causes overstimulation of nicotinic expression in the sympathetic system. Symptoms associated with this are hypertension, and hypoglycemia. Overstimulation of nicotinic acetylcholine receptors in the central nervous system, due to accumulation of ACh, results in anxiety, headache, convulsions, ataxia, depression of respiration and circulation, tremor, general weakness, and potentially coma. When there is expression of muscarinic overstimulation due to excess acetylcholine at muscarinic acetylcholine receptors symptoms of visual disturbances, tightness in chest, wheezing due to bronchoconstriction, increased bronchial secretions, increased salivation, lacrimation, sweating, peristalsis, and urination can occur. Certain reproductive effects in fertility, growth, and development for males and females have been linked specifically to organophosphate pesticide exposure. Most of the research on reproductive effects has been conducted on farmers working with pesticides and insecticdes in rural areas. In females menstrual cycle disturbances, longer pregnancies, spontaneous abortions, stillbirths, and some developmental effects in offspring have been linked to organophosphate pesticide exposure. Prenatal exposure has been linked to impaired fetal growth and development. Neurotoxic effects have also been linked to poisoning with OP pesticides causing four neurotoxic effects in humans: cholinergic syndrome, intermediate syndrome, organophosphate-induced delayed polyneuropathy (OPIDP), and chronic organophosphate-induced neuropsychiatric disorder (COPIND). These syndromes result after acute and chronic exposure to OP pesticides.

화학 및 산업

약리 정보

Mechanism of ActionCP-122721 interacts with high affinity at the human NK1 receptor expressed in IM-9 cells.
Metabolism/Metabolites · 1건

Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of OP exposure.

용도 및 제조

UsesInvestigated for use/treatment in asthma, depression, and irritable bowel syndrome (IBS).

공급사

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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
Toxicity Summary · 1건

CP-122721 is a cholinesterase or acetylcholinesterase (AChE) inhibitor. A cholinesterase inhibitor (or 'anticholinesterase') suppresses the action of acetylcholinesterase. Because of its essential function, chemicals that interfere with the action of acetylcholinesterase are potent neurotoxins, causing excessive salivation and eye-watering in low doses, followed by muscle spasms and ultimately death. Nerve gases and many substances used in insecticides have been shown to act by binding a serine in the active site of acetylcholine esterase, inhibiting the enzyme completely. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. The result of acetylcholine esterase inhibition is that acetylcholine builds up and continues to act so that any nerve impulses are continually transmitted and muscle contractions do not stop. Among the most common acetylcholinesterase inhibitors are phosphorus-based compounds, which are designed to bind to the active site of the enzyme. The structural requirements are a phosphorus atom bearing two lipophilic groups, a leaving group (such as a halide or thiocyanate), and a terminal oxygen.

Signs and Symptoms · 1건

Symptoms of low dose exposure include excessive salivation and eye-watering. Acute dose symptoms include severe nausea/vomiting, salivation, sweating, bradycardia, hypotension, collapse, and convulsions. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. Hypertension, hypoglycemia, anxiety, headache, tremor and ataxia may also result.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).