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LMP744 , CAS No.308246-52-8
Basic Description
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
Biochemical and Physiological Mechanisms
LMP744 (MJ-III65, NSC706744) is a DNA intercalator and\xa0Topoisomerase I (Top1)\xa0inhibitor with antitumor activity.
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
LMP744 (MJ-III65, NSC706744) is a DNA intercalator and Topoisomerase I (Top1) inhibitor with antitumor activity.
Taxonomic Classification
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 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
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
QCSDJDQOJBQTDV-UHFFFAOYSA-N
Smiles
COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCNCCO)OC
Isomeric SMILES
COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCNCCO)OC
Molecular Weight
452.5
Reaxy-Rn
8954061
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8954061&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
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
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