Indotecan - ≥98% , CAS No.915303-09-2

CAS: 915303-09-2 Cat. No.: I412147 Molecular Weight: 478.49 EC Number: 967-286-5

GRADE & PURITY ≥98%

Synonyms

Indotecan(LMP400) | LMP400 | LMP-400 | LMP400; LMP-400; LMP 400 | HY-18351 | 3-[(Morpholine)-1-propyl]-5,3-dimethoxy-8,9-meth ylenedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline | AKOS040741879 | NSC-724998LMP-400 | UNII-BTA69L5M8D | BTA69L5M8D | NSC72499

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

Indotecan (LMP-400, NSC-724998) is a potent topoisomerase 1(Top1) inhibitor with IC50 of 300 nM, 1200 nM, 560 nM for P388, HCT116, MCF-7 cell lines, respectively.

Specifications

Synonyms

Indotecan(LMP400) | LMP400 | LMP-400 | LMP400; LMP-400; LMP 400 | HY-18351 | 3-[(Morpholine)-1-propyl]-5, 3-dimethoxy-8, 9-meth ylenedioxy-5, 11-dioxo-11H-indeno[1, 2-c]isoquinoline | AKOS040741879 | NSC-724998LMP-400 | UNII-BTA69L5M8D | BTA69L5M8D | NSC72499

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCN6CCOCC6)OC
• IUPAC Name: 15,16-dimethoxy-20-(3-morpholin-4-ylpropyl)-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: FMFIFGLHVOZDEL-UHFFFAOYSA-N
• INCHI: 1S/C26H26N2O7/c1-31-19-10-15-18(13-20(19)32-2)26(30)28(5-3-4-27-6-8-33-9-7-27)24-16-11-21-22(35-14-34-21)12-17(16)25(29)23(15)24/h10-13H,3-9,14H2,1-2H3
• Isomeric SMILES: COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCN6CCOCC6)OC
• Molecular Weight: 478.49
• Reaxy-Rn: 10618668
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10618668&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Benzodioxoles Anisoles Aryl ketones Pyridinones Alkyl aryl ethers Morpholines Vinylogous amides Heteroaromatic compounds Trialkylamines Lactams Oxacyclic compounds Acetals Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides Aldehydes Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Benzodioxole - Anisole - Aryl ketone - Alkyl aryl ether - Pyridinone - Morpholine - Oxazinane - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Lactam - Ketone - Azacycle - Oxacycle - Acetal - Dialkyl ether - Ether - Aldehyde - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

TOP1 Tclin DNA topoisomerase I (7553 Activities)

Discover Target: TOP1

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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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HCT-116 (91556 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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Associated Targets(non-human)

Leishmania infantum (5912 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 478.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 478.174 Da
• Monoisotopic Mass: 478.174 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 872.000
• 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