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기본 정보
- CAS
1138245-13-2- 표준 SMILES
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O- InChIKey
FTBQORVNHOIASH-CKYFFXLPSA-N- 분자식
- C12H19NO2
- 평균 분자량
- 209.28 g/mol
- 단동위원소 질량
- 209.14157885
이름 및 식별자
- 우선 이름
- Mirogabalin
- IUPAC
- 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
- 영어명
- Mirogabalin
- 분자식
- C12H19NO2
- 분자량
- 209.28
이름 및 동의어
Mirogabalin1138245-13-22-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acidMirogabalinaMirogabalineS7LK2KDM5UDTXSID001032301A200-0700Bicyclo(3.2.0)hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-A-200-0700((1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-en-6-yl)acetic acid
이름 더 보기
AsapiprantDS5565MiluobalinMirogabalin ImpurityMirogabalin Impurity 93mirobalinMilobarin
2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid[(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acidmirogabalinum2-((1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo(3.2.0)hept-3-enyl)acetic acid2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-en-6-yl)acetic acidBicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-RefChem:925933DTXCID601517307
데이터베이스 식별자
- CAS
1138245-13-2- PubChem CID
- 59509752
- DTXSID
DTXSID001032301- ChEMBL
CHEMBL3545125- UNII
- S7LK2KDM5U
- EC Number
- 195-505-7
- Nikkaji
- J3.545.546I
물성
구조 계산 물성보충 중
- XLogP
- -1.7
- 극성 표면적
- 63.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 311
물리화학적 성질
- 끓는 점
- 357.5 · 357.5±15.0 °C(Predicted)
- 밀도
- 1.104 · 1.104±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 0.5 · DMF:0.5(Max Conc. mg/mL);2.39(Max Conc. mM)Ethanol:1.25(Max Conc. mg/mL);5.97(Max Conc. mM)PBS (pH 7.2):0.5(Max Conc. mg/mL);2.39(Max Conc. mM)Water:5.36(Max Conc. mg/mL);25.61(Max Conc. mM)
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 4.65 · 4.65±0.10(Predicted)
- 색상
- Light yellow to light brown
- InChI
- InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
- InChIKey
- FTBQORVNHOIASH-CKYFFXLPSA-N
- SMILES
- [C@]12([H])[C@]([H])([C@@](CN)(CC(O)=O)C1)C=C(CC)C2
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
약리 정보
ATC Code
N - Nervous system；N02 - Analgesics；N02B - Other analgesics and antipyretics；N02BF - Gabapentinoids；N02BF03 - Mirogabalin
QN - Nervous system；QN02 - Analgesics；QN02B - Other analgesics and antipyretics；QN02BF - Gabapentinoids；QN02BF03 - Mirogabalin
응용 분야
개요Mirogabalin is a calcium channel blocker with analgesic effects. It binds to the α2δ-1 and α2δ-2 subunits of voltage-dependent Ca2+ channels. Mirogabalin has potent and sustained analgesic effects (ED50 = 2.5 mg/kg) in rats with diabetes induced by streptozotocin (STZ; ). Mirogabalin does not inhibit activities associated with CNS adverse effects of analgesics, such as rotarod performance (ID50 = 9.4 mg/kg) or locomotor activity (ID50 = 43.9 mg/kg), at its effective dose. Formulations containing mirogabalin are in clinical trials for diabetic peripheral neuropathic pain.
용도Mirogabalin is a two alpha2delta ligand which is investigated for the treatment of peripheral neuropathic pain, postherpetic neuralgia and fibromyalgia, showing promising results in patients with diabetic peripheral neuropathy.
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