LMP744 , CAS No.308246-52-8

CAS: 308246-52-8 Cat. No.: L412146 Summenformel: C₂₄H₂₄N₂O₇ Molekulargewicht: 452.5

Synonyms

308246-52-8 (free base) | Q27894415 | 20-[3-(2-Hydroxyethylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione | AC-35733 | LMP744 | LMP-744 | 6-[3-(2-Hydroxyethyl)aminopropy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

LMP744 (MJ-III65, NSC706744) is a DNA intercalator and Topoisomerase I (Top1) inhibitor with antitumor activity.

Spezifikationen

Synonyme

308246-52-8 (free base) | Q27894415 | 20-[3-(2-Hydroxyethylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione | AC-35733 | LMP744 | LMP-744 | 6-[3-(2-Hydroxyethyl)aminopropy

Biochemische und physiologische Mechanismen

LMP744 (MJ-III65, NSC706744) is a DNA intercalator and\xa0Topoisomerase I (Top1)\xa0inhibitor with antitumor activity.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCNCCO)OC

IUPAC Name

20-[3-(2-hydroxyethylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

InChIKey

QCSDJDQOJBQTDV-UHFFFAOYSA-N

INCHI

1S/C24H24N2O7/c1-30-17-8-13-16(11-18(17)31-2)24(29)26(6-3-4-25-5-7-27)22-14-9-19-20(33-12-32-19)10-15(14)23(28)21(13)22/h8-11,25,27H,3-7,12H2,1-2H3

Isomere SMILES

COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCNCCO)OC

Molekulargewicht

452.5

Reaxy-Rn

8954061

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8954061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Benzodioxoles Anisoles Aryl ketones Alkyl aryl ethers Pyridinones Vinylogous amides Heteroaromatic compounds 1,2-aminoalcohols Lactams Acetals Dialkylamines Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Benzodioxole - Aryl ketone - Anisole - Pyridinone - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Ketone - 1,2-aminoalcohol - Lactam - Oxacycle - Azacycle - Secondary amine - Acetal - Secondary aliphatic amine - Ether - Alkanolamine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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

Zugehörige Ziele (menschlich)

TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (1 Activities)

Discover Target: TDP2

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

TOP1 Tclin DNA topoisomerase I (7553 Activities)

Discover Target: TOP1

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

CCRF-CEM (65223 Activities)

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DU-145 (51482 Activities)

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MCF7 (126967 Activities)

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OVCAR-3 (48710 Activities)

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SN12C (47755 Activities)

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UACC-62 (47335 Activities)

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

HCT-116 (91556 Activities)

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

Panel (Carcinoma cell lines) (272 Activities)

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HOP-62 (47048 Activities)

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MDA-MB-435 (38290 Activities)

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SF-539 (44845 Activities)

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PBMC (10003 Activities)

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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

TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)

Discover Target: TDP2

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

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 452.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 452.158 Da
• Monoisotopic Mass: 452.158 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 802.000
• 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

Häufig gestellte Fragen

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 308246-52-8, the molecular formula is C24H24N2O7, and the molecular weight is 452.5 g/mol. InChIKey QCSDJDQOJBQTDV-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.