C-646
4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
基本情報
- CAS
328968-36-1- 標準SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1- InChIKey
HEKJYZZSCQBJGB-UNOMPAQXSA-N- 分子式
- C24H19N3O6
- 平均分子量
- 445.4 g/mol
- 単同位体質量
- 445.12738533
概要
C646 is a pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases. It has a role as a radiosensitizing agent, an apoptosis inducer and an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of benzoic acids, a member of furans, a C-nitro compound, a biaryl and a pyrazolone.
名称と識別子
- 優先名称
- 4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
- IUPAC
- 4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
- 現地名
- C-646
- 英語名
- C 646
- 分子式
- C24H19N3O6
- 分子量
- 445.42
名称と別名
C646C 6464-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acidGTPL7004CHEBI:132974MFCD01784780(Z)-4-(4-((5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl)methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid4-[(4E)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid4-[(4Z)-4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acidBRD-K73383190-001-03-1Q270756264-(4-((5-(4,5-Dimethyl-2-nitrophenyl)furan-2-yl)methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
名称をさらに表示
4-(4-{[5-(4,5-ジメチル-2-ニトロフェニル)フラン-2-イル]メチリデン}-3-メチル-5-オキソ-4,5-ジヒドロ-1H-ピラゾール-1-イル)安息香酸4-[4-[5-(4,5-ジメチル-2-ニトロフェニル)-2-フリルメチレン]-3-メチル-5-オキソ-4,5-ジヒドロ-1H-ピラゾール-1-イル]安息香酸104475C647CS-1006C274682C646 ，S7152C 646 USP/EP/BP
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 129 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 7
- 回転可能結合数
- 4
- 重原子数
- 33
- 形式電荷
- 0
- 複雑度
- 857
物理化学的性質
- 融点
- 224 · 224-226℃
- 沸点
- 662.6 · 662.6±65.0 °C(Predicted)
- 比重(密度)
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 25 mg/mL · DMSO：>25mg/mL
- 酸解離定数(Pka)
- 4.2 · 4.20±0.10(Predicted)
- 外見
- 粉
- 色
- 赤から茶色
- 安定性
- 2 · 購入日から2年間安定です。この DMSO 溶液は、-20°C で 2 か月間保存できます。
- InChI
- 1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)/b19-12-
- InChIKey
- HEKJYZZSCQBJGB-XDHOZWIPSA-N
- SMILES
- Cc1cc(-c2ccc(\C=C3\C(C)=NN(c4ccc(cc4)C(O)=O)C3=O)o2)c(cc1C)[N+]([O-])=O
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。
安全データ
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 50
- hazard_code
- N
- safety_code
- 61
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用C646 is an inhibitor for histone acetyltransferase p300 and may be a potential candidate for treating AML1-ETO (AE) positive acute myeloid leukemia (AML). It is shown that C646 inhibited cellular proliferation, reduced colony formation, evoked partial cell cycle arrest in the G1 phase, and induced apoptosis in AE-positive AML cell lines and primary blasts isolated from leukemic mice and AML patients.
補足説明
定義ChEBI: A pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases.
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