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Delamanid - ≥99% , Mycobacterium tuberculosis H37Rv inhibitor, CAS No.681492-22-8, Mycobacterium tuberculosis H37Rv inhibitor

CAS: 681492-22-8 Cat. No.: D413211 分子式: C25H25F3N4O6 分子量: 534.48 EC番号: 875-884-1
1 Citations COA
Delamanid - ≥99% CAS No(681492-22-8) by Aladdin Scientific
注文可能
グレード＆純度 ≥99%
Synonyms
NCGC00348214-01 | JKLYZOGJWVAIQS-UHFFFAOYSA-N | (R)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)phenoxy)methyl)-2,3-dihydroimidazo[2,1-b]oxazole | 1-(4-{[(2R)-2-methyl-6-nitro-2H,3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy}phenyl)-
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
★
サイズ
USA
ドイツ (EU)*
価格
個数
5mg
D413211-5mg
1 在庫あり
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$46.90
25mg
D413211-25mg
2 在庫あり
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$163.90
100mg
D413211-100mg
2 在庫あり
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$267.90
500mg
D413211-500mg
受注生産 · 8～12週間
$576.90
1g
D413211-1g
受注生産 · 8～12週間
$1,029.90
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COA
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DS
データシート
SP
仕様書
概要 仕様 製品の性質 名前と識別子 ドキュメント 詳細データ Taxonomic Classification 3 D構造 関連ターゲット（人間） 関連ターゲット（非人間） 作用メカニズム 証明書（CoA、COO、BSE/TSEと分析図） 化学的性質と物理的性質 Citations of This Product ソリューション計算機 レビュー
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このグレードを選ぶ理由

≥99% ベースライン干渉を最小限に抑える必要がある、感度の高いクロマトグラフィーおよび分析ワークフロー向け。

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保管・配送

Store at -20°C Ice chest + Ice pads に出荷。正確な仕様については、ロット固有の COA をご確認ください。

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品質書類

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文献的裏付け

クロマトグラフィー、有機合成、クロスカップリング反応に関する 1 件の査読済み論文で引用されています。

概要

Information

Delamanid (OPC-67683) is a new anti-tuberculosis drug with an excellent intracellular bactericidal activity and a high accumulation rate.


In vitro

Delamanid potently inhibits the synthesis of mycolic acid, a long-chain fatty acid of the M. tuberculosis (mycobacterium tuberculosis) cell wall. Delamanid at concentrations of less than 5 μM shows no inhibitory effects on the efflux ABC transporters P-gp, BCRP, and BSEP or on the hepatic or renal SLC transporters OATPs, OCTs, and OATs. Delamanid is not metabolized by NADPH-dependent reactions, including those catalyzed by CYP enzymes, in human or animal liver microsomes. Also, delamanid has no inhibitory effects on the metabolism of exogenous CYP substrate compounds by eight CYP isoforms (CYP1A2, CYP2A6, CYP2B6, CYP2C8/9, CYP2C19, CYP2D6, CYP2E1, and CYP3A), even at a concentration of 100 μmol/liter, well above the therapeutic concentration


In vivo

The water solubility of delamanid is poor and its absorption is increased more than two-fold by coadministration with food. The absolute bioavailability is unknown but estimated to be between 25% and 47%. delamanid is more than 99% protein bound, with a high volume of distribution (Vz/F of 2100 L) and a half-life of 30-38 hours. Delamanid is excreted primarily in the stool, with less than 5% excretion in the urine. It is thought to be primarily metabolized by albumin, with secondary contributions from P450 enzymes, primarily CYP3A4. Animal studies indicate that delamanid is excreted in breast milk.

仕様

同義語
NCGC00348214-01 | JKLYZOGJWVAIQS-UHFFFAOYSA-N | (R)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)phenoxy)methyl)-2,3-dihydroimidazo[2,1-b]oxazole | 1-(4-{[(2R)-2-methyl-6-nitro-2H,3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy}phenyl)-
仕様と純度
≥99%
保管条件
Store at -20°C
入荷
Ice chest + Ice pads
この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。
アクションタイプ
INHIBITOR
作用メカニズム
Mycobacterium tuberculosis H37Rv inhibitor
純度
≥99%
製品の性質
ALogP
5.6
名前と識別子
パブケム・シド
504764251
パブケム・シド・ウル
https://pubchem.ncbi.nlm.nih.gov/substance/504764251
カノニカル・スマイル
CC1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F
IUPAC Name
(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
InChIKey
XDAOLTSRNUSPPH-XMMPIXPASA-N
INCHI
1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1
異性体SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F
分子量
534.48
Reaxy-Rn
12292766
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12292766&ln=

ドキュメント

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📊 データシート

製品仕様と用途のクイックリファレンス概要。

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🔬 仕様書

このグレードの完全な品質特性と合格基準。

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詳細データ

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
分類Piperidines
SubclassPhenylpiperidines
Intermediate Tree Nodes Not available
Direct ParentPhenylpiperidines
Alternative Parents Aminophenyl ethers  Aniline and substituted anilines  Dialkylarylamines  Nitroaromatic compounds  Nitroimidazoles  Phenoxy compounds  Alkyl aryl ethers  N-substituted imidazoles  Imidolactams  Heteroaromatic compounds  Trihalomethanes  Organic oxoazanium compounds  Oxacyclic compounds  Azacyclic compounds  Propargyl-type 1,3-dipolar organic compounds  Organic oxides  Hydrocarbon derivatives  Alkyl fluorides  Organofluorides  Organopnictogen compounds  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Phenylpiperidine - Aminophenyl ether - Phenoxy compound - Nitroaromatic compound - Nitroimidazole - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Organic nitro compound - Tertiary amine - Trihalomethane - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Oxacycle - Ether - Organic oxoazanium - Alkyl halide - Organofluoride - Organohalogen compound - Organic oxide - Organonitrogen compound - Organopnictogen compound - Alkyl fluoride - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Halomethane - Hydrocarbon derivative - Aromatic heteropolycyclic compound
説明This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
External Descriptors Not available
3 D構造
インタラクティブ化学構造モデル





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作用メカニズム
証明書（CoA、COO、BSE/TSEと分析図）
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

13 results found

Lot NumberCertificate Type日付商品
K2322353K2322353Certificate of AnalysisSep 03, 2026 D413211
K2322354K2322354Certificate of AnalysisSep 03, 2026 D413211
K2217627K2217627Certificate of AnalysisSep 04, 2025 D413211
K2217724K2217724Certificate of AnalysisSep 04, 2025 D413211
K2217840K2217840Certificate of AnalysisSep 04, 2025 D413211
F2222427F2222427Certificate of AnalysisApr 03, 2025 D413211
F2222463F2222463Certificate of AnalysisApr 03, 2025 D413211
F2222551F2222551Certificate of AnalysisApr 03, 2025 D413211
K2217637K2217637Certificate of AnalysisAug 15, 2022 D413211
K2217780K2217780Certificate of AnalysisAug 15, 2022 D413211
E2311170E2311170Certificate of AnalysisMay 30, 2022 D413211
F2222552F2222552Certificate of AnalysisMay 30, 2022 D413211
F2222553F2222553Certificate of AnalysisMay 30, 2022 D413211
化学的性質と物理的性質
溶解度insoluble in H2O; insoluble in EtOH; ≥24.9 mg/mL in DMSO
分子量534.500 g/mol
XLogP35.600
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass534.173 Da
Monoisotopic Mass534.173 Da
Topological Polar Surface Area104.000 Ų
Heavy Atom Count38
Formal Charge0
Complexity795.000
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
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