PHA-680632 - ≥98% , CAS No.398493-79-3

CAS: 398493-79-3 Cat. No.: P125501 分子式: C₂₈H₃₅N₇O₂ 分子量: 501.64

GRADE & PURITY ≥98%

Synonyms

A24276 | HMS3269C15 | N-(2,6-diethylphenyl)-3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-5(1H,4H,6H)-carboxamide | J-522844 | PHA-680632 | s1454 | BCP02311 | BCPP000111 | NCGC00346526-01 | SB19305 | BDBM50466806 | NCGC00346526-04 | UNII-6

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

PHA-680632は、オーロラA、オーロラB、オーロラCに対する強力な阻害剤であり、IC50はそれぞれ27 nM、135 nM、120 nMである。FGFR1、FLT3、LCK、PLK1、STLK2、VEGFR2/3に対しては10倍から200倍のIC50を示す。

Specifications

同義語

A24276 | HMS3269C15 | N-(2,6-diethylphenyl)-3-(4-(4-methylpiperazin-1-yl)benzamido)pyrrolo[3,4-c]pyrazole-5(1H,4H,6H)-carboxamide | J-522844 | PHA-680632 | s1454 | BCP02311 | BCPP000111 | NCGC00346526-01 | SB19305 | BDBM50466806 | NCGC00346526-04 | UNII-6

仕様と純度

≥98%

生化学的・生理学的メカニズム

HA-680632（15～60mg/kg）は、HL60、A2780およびHCT116細胞のマウス異種移植モデルにおいて、腫瘍細胞増殖を抑制し、アポトーシスを増加させることにより、腫瘍増殖を阻害する。PHA-680632（45mg/kg）は、マウスの活性化ras駆動乳腺腫瘍の成長を抑制する。

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

パブケム・シド

504766207

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504766207

カノニカル・スマイル

CCC1=C(C(=CC=C1)CC)NC(=O)N2CC3=C(C2)NN=C3NC(=O)C4=CC=C(C=C4)N5CCN(CC5)C

IUPAC Name

N-(2,6-diethylphenyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxamide

InChIKey

OBWNXGOQPLDDPS-UHFFFAOYSA-N

INCHI

1S/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)

異性体SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)N2CC3=C(C2)NN=C3NC(=O)C4=CC=C(C=C4)N5CCN(CC5)C

分子量

501.64

Reaxy-Rn

10133315

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10133315&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminobenzoic acids and derivatives N-phenylureas Benzamides Aniline and substituted anilines Pyrrolopyrazoles Benzoyl derivatives Dialkylarylamines N-methylpiperazines Imidolactams Heteroaromatic compounds Pyrazoles Pyrroles Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Ureas Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid or derivatives - N-phenylurea - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Pyrrolopyrazole - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - N-methylpiperazine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrrole - Pyrazole - Azole - Heteroaromatic compound - Urea - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

AURKA Tchem Aurora kinase A (9 Activities)

Discover Target: AURKA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKC Tchem Serine/threonine-protein kinase Aurora-C (1780 Activities)

Discover Target: AURKC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LIMK1 Tchem LIM domain kinase 1 (2329 Activities)

Discover Target: LIMK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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MOLT-4 (49676 Activities)

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HCT-116 (91556 Activities)

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A2780 (11979 Activities)

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HeLa (62764 Activities)

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LIMK2 Tchem LIM domain kinase 2 (949 Activities)

Discover Target: LIMK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LIMK2 Tchem LIM domain kinase 1/2 (20 Activities)

Discover Target: LIMK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Trypanosoma brucei brucei (13300 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 100 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• 分子量: 501.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 501.285 Da
• Monoisotopic Mass: 501.285 Da
• Topological Polar Surface Area: 96.600 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 768.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 398493-79-3, the molecular formula is C28H35N7O2, and the molecular weight is 501.64 g/mol. InChIKey OBWNXGOQPLDDPS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.