NP-G2-044 - 10mM in DMSO , CAS No.1807454-59-6

CAS: 1807454-59-6 Cat. No.: N422214 분자식: C₂₁H₁₆F₃N₃O₂ 분자량: 399.37

GRADE & PURITY 10mM in DMSO

Synonyms

AKOS040759669 | 2-Methyl-N-(1-(4-(trifluoromethyl)benzyl)-1H-indazol-3-yl)furan-3-carboxamide | DTXSID801127289 | NP-G2-044 | 1ER2O3UZ4W | MS-26765 | EX-A3988 | s2962 | 2-Methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-3-yl]-3-furancarboxamide

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Information

NP-G2-044 NP-G2-044 is a potent, orally active inhibitor of the actin-bundling activity of fascin with IC50 of ~0.2 μM. NP-G2-044 blocks tumor metastasis and increases antitumor immune response.

Targets

fascin (Cell-free assay) 0.2 μM

Specifications

동의어

AKOS040759669 | 2-Methyl-N-(1-(4-(trifluoromethyl)benzyl)-1H-indazol-3-yl)furan-3-carboxamide | DTXSID801127289 | NP-G2-044 | 1ER2O3UZ4W | MS-26765 | EX-A3988 | s2962 | 2-Methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-3-yl]-3-furancarboxamide

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

NP-G2-044 is a potent, orally active inhibitor of the actin-bundling activity of fascin with IC50 of ~0.2 μM. NP-G2-044 blocks tumor metastasis and increases antitumor immune response.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

제품 특성

ALogP

4.778

hba_count

3

HBD 수

1

회전 가능한 결합

5

이름과 식별자

Pubchem Sid

528766304

정식 스마일

CC1=C(C=CO1)C(=O)NC2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)C(F)(F)F

IUPAC Name

2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide

InChIKey

XLLRLAABUFOJPC-UHFFFAOYSA-N

INCHI

1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)

이성체 SMILES

CC1=C(C=CO1)C(=O)NC2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)C(F)(F)F

분자량

399.37

Reaxy-Rn

28590266

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28590266&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Indazoles Furan-3-carboxylic acid and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Benzopyrazole - Indazole - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - Imidolactam - Azole - Furan - Pyrazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

관련 대상(인간)

MDA-MB-231 (73002 Activities)

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

관련 대상(비인간)

4T1 (1737 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 80
• DMSO(mM) 최대 용해도: 200.315496907629
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 399.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 399.119 Da
• Monoisotopic Mass: 399.119 Da
• Topological Polar Surface Area: 60.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 580.000
• 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