기본 정보
- 표준 SMILES
CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1.O=C(O)/C=C\C(=O)O- InChIKey
GMDCDXMAFMEDAG-CHHFXETESA-N- 분자식
- C21H20ClNO5
- 평균 분자량
- 401.8 g/mol
- 단동위원소 질량
- 401.10300042
개요
(S,S)-asenapine maleate is a maleate salt obtained by combining equimolar amounts of (S,S)-asenapine and maleic acid. It contains a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine maleate.
이름 및 식별자
- 우선 이름
- Asenapine Maleate
- IUPAC
- (Z)-but-2-enedioic acid;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
- 영어명
- Asenapine Maleate
- 분자식
- C17H16ClNO.C4H4O4
- 분자량
- 401.84
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
85650-56-2- PubChem CID
- 6917875
- DTXSID
DTXSID301017360- ChEMBL
CHEMBL3544974- ChEBI
CHEBI:71248- UNII
- CU9463U2E2
- EC Number
- 288-064-8
물성
구조 계산 물성
- 극성 표면적
- 87.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 482
실험 및 물리화학적 성질
Human Drugs
Breast Feeding; Lactation; Milk, Human; Antipsychotic Agents
FDA approved drugs -> Active ingredient
EMA approved medicines: Human medicine
FDA approved drugs -> Active ingredient
물리화학적 성질
- 녹는점
- 141 · 141-145°
- 인화점
- 9 ℃ · 9℃
- 저장 조건
- 2 · 2-8°C
- 용해도
- 2 O: · H2O: ≥10mg/mL
- 산도 계수 (pKa)
- 1 · pK1 <3, pK2 7.52, pK3 8.51(at 25℃)
- 물리적 상태
- 가루
- 색상
- 흰색에서 황백색까지
- 수용성
- 6.25 mg/mL · Water : 6.25 mg/mL (15.55 mM; Need ultrasonic and warming)
- InChIKey
- GMDCDXMAFMEDAG-CHHFXETESA-N
- SMILES
- C(/C(=O)O)=C/C(=O)O.CN1C[C@]2([H])C3C=CC=CC=3OC3C=CC(Cl)=CC=3[C@@]2([H])C1 |&1:11,27,r|
화학적 성질
White Solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (98.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 63 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
독성 정보
안전 데이터
- wgk
- 3
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- HS 번호
- 29339900
- risk_code
- 22-36/37/38-50/53-39/23/24/25-23/24/25-11
- hazard_code
- Xn,N,T,F
- safety_code
- 26-60-61-45-36/37-16
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
FDA Pharmacological Classification
ASENAPINE MALEATE
Atypical Antipsychotic [EPC]
MeSH Pharmacological Classification
Agents that control agitated psychotic behavior, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. They are used in SCHIZOPHRENIA; senile dementia; transient psychosis following surgery; or MYOCARDIAL INFARCTION; etc. These drugs are often referred to as neuroleptics alluding to the tendency to produce neurological side effects, but not all antipsychotics are likely to produce such effects. Many of these drugs may also be effective against nausea, emesis, and pruritus.
응용 분야
개요Asenapine, a dual antagonist of dopamine D2and serotonin 5-HT2receptors, was launched for the acute treatment of schizophreniaand manic or mixed episodes associated with bipolar I disorder in adults. Asenapine exhibits high affinity for serotonin 5-HT1A, 5-HT1B, 5-HT2A, 5-HT2B, 5-HT2C, 5-HT5, 5-HT6, and 5-HT7 receptors (Ki = 2.5, 4.0, 0.06, 0.16, 0.03, 1.6, 0.25, and 0.13 nM, respectively); dopamine D1, D2, D3, and D4 receptors (Ki = 1.4, 0.42, 1.1, and 1.3 nM, respectively); a1- and a2-adrenergic receptors (Ki = 1.2 and 1.2 nM, respectively); and histamine H1 receptors (Ki = 1.0 nM), and moderate affinity for H2 receptors (Ki = 6.2 nM). In in vitro assays, asenapine acts as an antagonist at these receptors. Asenapine has no appreciable affinity for muscarinic cholinergic receptors (e.g., Ki = 8128 nM for M1). Despite its potent binding affinity for multiple receptors, the efficacy of asenapine in schizophrenia is thought to be primarily mediated through a combination of antagonist activity at D2 and 5-HT2A receptors.
용도Asenapine Maleate is a 5-HT receptor antagonist developed for the treatment of acute schizophrenia and bipolar mania.
일반 설명Asenapine is a new atypical antipsychotic developed for the treatment of schizophrenia and acute mania associated with bipolar disorder. The drug is marketed under the trade names Saphris and Sycrest. This certified solution standard is suitable for LC/MS or GC/MS applications in clinical toxicology, forensic testing, or pharmaceutical research.
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