基本情報
- CAS
95013-41-5- 標準SMILES
Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1- InChIKey
CTKNMSVWMRRCPW-UHFFFAOYSA-N- 分子式
- C31H23Cl6N2O+
- 平均分子量
- 652.2 g/mol
- 単同位体質量
- 648.994155
概要
Calmidazolium is an imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an antagonist of calmodulin, a calcium binding messenger protein. It has a role as a calmodulin antagonist and an apoptosis inducer.
名称と識別子
- 優先名称
- Calmidazolium
- IUPAC
- 1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium
- 現地名
- 1-[ビス(4-クロロフェニル)メチル]-3-[2-(2,4-ジクロロフェニル)-2-[(2,4-ジクロロフェニル)メトキシ]エチル]-1H-イミダゾール-3-イウム
- 英語名
- CALMIDAZOLIUM
- 分子式
- C31H23Cl6N2O
- 分子量
- 652.24512
名称と別名
Calmidazolium95013-41-5Calmidazolium ion4R9H38JAWLR24571CHEBI:754001H-Imidazolium, 1-(bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-, chlorideRefChem:1230071-[bis(4-chlorophenyl)methyl]-3-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazol-3-iumMLS002172477CHEMBL1208858SMR001254103
名称をさらに表示
カルミダゾリウム1-[ビス(4-クロロフェニル)メチル]-3-[2-(2,4-ジクロロフェニル)-2-[(2,4-ジクロロフェニル)メトキシ]エチル]-1H-イミダゾール-3-イウムR-4571Calmidazolium (cation)1-[Bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazol-3-ium
UNII-4R9H38JAWLSR-01000075486CALMIDAZOLIUM CATIONProbes1_000251Probes2_000292Lopac0_000272methoxy]ethyl]-1H-imidazoliumcid_644274
データベース識別子
- CAS
95013-41-5- PubChem CID
- 2531
- DTXSID
DTXSID30915173- ChEMBL
CHEMBL1229168- ChEBI
CHEBI:75400- UNII
- 4R9H38JAWL
- Nikkaji
- J41.447F
物性
構造計算による物性
- XLogP
- 10
- 極性表面積
- 18 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 9
- 重原子数
- 40
- 形式電荷
- 1
- 複雑度
- 742
化学と産業
薬理情報
MeSH Pharmacological Classification
Compounds capable of relieving pain without the loss of CONSCIOUSNESS.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
サプライヤー2 社
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
補足説明
定義ChEBI: An imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an inhibitor of calmodulin, a calcium binding messen er protein.
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