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BIO-32546 - ≥99% , CAS No.1548743-66-3

CAS: 1548743-66-3 Cat. No.: B651700 分子式: C28H31F6NO3 分子量: 543.54 PubChem CID: 90027494
COA
BIO-32546 - ≥99% CAS No(1548743-66-3) by Aladdin Scientific
注文可能
グレード＆純度 ≥99%
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
★
サイズ
USA
ドイツ (EU)*
価格
個数
5mg
B651700-5mg
受注生産 · 8～12週間
$1,700.90
10mg
B651700-10mg
受注生産 · 8～12週間
$2,720.90
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仕様書
概要 仕様 名前と識別子 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 ソリューション計算機 レビュー

概要

BIO-32546 (example 12b, S-isomer) is an autotaxin (ATX) modulator (IC 50 : 1 nM), extracted from the patent US20170158687A1

Form:Solid

IC50& Target:Autotaxin

仕様

仕様と純度
≥99%
生化学的・生理学的メカニズム
BIO-32546 (example 12b, S-isomer) is an autotaxin (ATX) modulator (IC 50 : 1 nM), extracted from the patent US20170158687A1.
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
MODULATOR
純度
≥99%
名前と識別子
カノニカル・スマイル
CC(C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
IUPAC Name
8-[(1S)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
InChIKey
PZASAAIJIFDWSB-CKPDSHCKSA-N
INCHI
1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18?,19?,20?,21?,22?/m0/s1
異性体SMILES
C[C@@H](C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
PubChem CID
90027494
分子量
543.54

詳細データ

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
分類Naphthalenes
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentNaphthalenes
Alternative Parents Tropane alkaloids  Piperidinecarboxylic acids  Phenol ethers  Alkyl aryl ethers  Aralkylamines  N-alkylpyrrolidines  Trialkylamines  Amino acids  Monocarboxylic acids and derivatives  Azacyclic compounds  Carboxylic acids  Alkyl fluorides  Organofluorides  Carbonyl compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Naphthalene - Piperidinecarboxylic acid - Tropane alkaloid - Phenol ether - Alkyl aryl ether - Aralkylamine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxide - Amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
説明This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
External Descriptors Not available
3 D構造
インタラクティブ化学構造モデル





関連ターゲット（人間）
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LPAR2 Tchem Lysophosphatidic acid receptor Edg-4 (418 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ENPP2 Tchem Autotaxin (2645 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
関連ターゲット（非人間）
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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:
化学的性質と物理的性質
分子量543.500 g/mol
XLogP35.300
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass543.221 Da
Monoisotopic Mass543.221 Da
Topological Polar Surface Area49.800 Ų
Heavy Atom Count38
Formal Charge0
Complexity827.000
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
ソリューション計算機
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