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Afeletecan , DNA topoisomerase I stabiliser, CAS No.215604-66-3, DNA topoisomerase I stabiliser

COA

Cas Number: 215604-66-3
Molecular Weight: 896
PubChem CID: 9941008

In stock

Item Number

A671068

Grouped product items
SKU	Size	Availability	Price	Qty
A671068-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90

Basic Description

Synonyms	Afeletecan \| Q27280930 \| (S)-4-ethyl-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl ((4-(((2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)carbamothioyl)-L-histidyl-L-valinate \| CHEMB
Action Type	STABILISER
Mechanism of action	DNA topoisomerase I stabiliser

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Peptidomimetics
    - Subclass Depsipeptides

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Peptidomimetics
Subclass	Depsipeptides
Intermediate Tree Nodes	Not available
Direct Parent	Glycodepsipeptides
Alternative Parents	Camptothecins Histidine and derivatives Phenolic glycosides Alpha amino acid esters Valine and derivatives N-acyl-alpha amino acids and derivatives Hexoses Alpha amino acid amides O-glycosyl compounds Pyranopyridines Quinolines and derivatives N-phenylthioureas Phenoxy compounds Phenol ethers Imidazolyl carboxylic acids and derivatives Fatty acid esters Pyridinones Fatty amides Oxanes Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary alcohols Thioureas Secondary carboxylic acid amides Lactams Lactones Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Acetals Dialkyl ethers Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Glycodepsipeptide - Camptothecin - Histidine or derivatives - Phenolic glycoside - Alpha-amino acid ester - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - N-phenylthiourea - Pyranopyridine - Quinoline - Alkaloid or derivatives - Imidazolyl carboxylic acid derivative - Phenol ether - Phenoxy compound - Fatty acid ester - Pyridinone - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Monosaccharide - Fatty amide - Dicarboxylic acid or derivatives - Oxane - Pyridine - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Thiourea - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid ester - Lactam - Lactone - Acetal - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Carbonyl group - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organosulfur compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as glycodepsipeptides. These are compounds in which a carbohydrate component is linked to a depsipeptide component.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5
INCHI	InChI=1S/C45H49N7O11S/c1-6-45(30-17-33-35-25(15-24-9-7-8-10-31(24)49-35)19-52(33)40(56)29(30)20-60-43(45)58)63-41(57)34(22(2)3)51-39(55)32(16-27-18-46-21-47-27)50-44(64)48-26-11-13-28(14-12-26)62-42-37(54)38(59-5)36(53)23(4)61-42/h7-15,17-18,21-23,32,34,3
InChIKey	SLOJCSGNHWIKIG-JNYZSSQASA-N
Smiles	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C(C(C)C)NC(=O)C(CC6=CN=CN6)NC(=S)NC7=CC=C(C=C7)OC8C(C(C(C(O8)C)O)OC)O
Isomeric SMILES	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC6=CN=CN6)NC(=S)NC7=CC=C(C=C7)O[C@@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)OC)O
PubChem CID	9941008
Molecular Weight	896

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	896.000 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	14
Exact Mass	895.321 Da
Monoisotopic Mass	895.321 Da
Topological Polar Surface Area	268.000 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	1840.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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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