ML348 - 10mM in DMSO , CAS No.899713-86-1

CAS: 899713-86-1 Cat. No.: M426750 분자식: C₁₈H₁₇ClF₃N₃O₃ 분자량: 415.79 EC 번호: 809-791-4

GRADE & PURITY 10mM in DMSO

Synonyms

N-(2-chloro-5-(trifluoromethyl)phenyl)-2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamide | BCP18861 | MFCD05123530 | SR-01000595170-5 | STL419865 | AS-16715 | SR-01000595170-3 | AKOS002133531 | ML-348(ML348) | BDBM207991 | SR-01000595170-4 | MLS004819989 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

동의어

N-(2-chloro-5-(trifluoromethyl)phenyl)-2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamide | BCP18861 | MFCD05123530 | SR-01000595170-5 | STL419865 | AS-16715 | SR-01000595170-3 | AKOS002133531 | ML-348(ML348) | BDBM207991 | SR-01000595170-4 | MLS004819989 |

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Selective and reversible lysophospholipase 1 (LYPLA1) inhibitor (IC50= 210 nM). Exhibits 14-fold selectivity for LYPLA1 over LYPLA2. Also selective over a panel of ~30 other serine hydrolases.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

이름과 식별자

Pubchem Sid

528765527

정식 스마일

C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3

IUPAC Name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide

InChIKey

OXKNHBBDOIMFFQ-UHFFFAOYSA-N

INCHI

1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)

이성체 SMILES

C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3

분자량

415.79

Reaxy-Rn

22801381

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22801381&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Trifluoromethylbenzenes N-piperazineacetamides Anilides 2-heteroaryl carboxamides N-arylamides Furoic acid and derivatives N-alkylpiperazines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Trifluoromethylbenzene - N-piperazineacetamide - Anilide - 2-heteroaryl carboxamide - Furoic acid or derivatives - N-arylamide - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Furan - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic oxygen compound - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Organochloride - Organofluoride - Organonitrogen compound - Alkyl fluoride - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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)

LYPLA1 Tchem Acyl-protein thioesterase 1 (1 Activities)

Discover Target: LYPLA1

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Huh-7 (12904 Activities)

Explore this target

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

LYPLA1 Tchem Acyl-protein thioesterase 1 (16 Activities)

Discover Target: LYPLA1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

LYPLA2 Tchem Acyl-protein thioesterase 2 (25 Activities)

Discover Target: LYPLA2

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

관련 대상(비인간)

Cruzipain (33337 Activities)

Explore this target

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Plasmodium yoelii (6656 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 415.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 415.091 Da
• Monoisotopic Mass: 415.091 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 570.000
• 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