PNU-159682 - ≥98% , CAS No.202350-68-3

CAS: 202350-68-3 Cat. No.: P412453 Formule: C₃₂H₃₅NO₁₃ Poids moléculaire: 641.62 PubChem CID: 9874188

GRADE & PURITY ≥98%

Synonyms

BP-29359 | EX-A3364 | (7S,9S)-6,9,11-Trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione | (8S,10S)-7,8,9,10-Tetrahydro-6,8,11

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

PNU-159682 is a highly potent metabolite of the anthracycline nemorubicin (DNA topoisomerase II inhibitor) with outstanding cytotoxicity. PNU-159682 is a potent ADCs cytotoxin.

Product description：
PNU-159682, a metabolite of the anthracycline Nemorubicin, is a highly potent DNA topoisomerase II inhibitor with excellent cytotoxicity. PNU-159682 acts as a more potent and tolerated ADC cytotoxin than Doxorubicin for ADC synthesis. PNU-159682 can be used in EDV-nanocell technology to overcome agent resistance.

Specifications

Synonymes

BP-29359 | EX-A3364 | (7S,9S)-6,9,11-Trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione | (8S,10S)-7,8,9,10-Tetrahydro-6,8,11

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

PNU-159682 is a highly potent metabolite of the anthracycline nemorubicin (DNA topoisomerase II inhibitor) with outstanding cytotoxicity. PNU-159682 is a potent ADCs cytotoxin.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528766677

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528766677

Sourires canoniques

CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCOC(C7O2)OC

IUPAC Name

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione

InChIKey

SLURUCSFDHKXFR-WWMWMSKMSA-N

INCHI

1S/C32H35NO13/c1-13-29-16(33-7-8-43-31(42-3)30(33)46-29)9-20(44-13)45-18-11-32(40,19(35)12-34)10-15-22(18)28(39)24-23(26(15)37)25(36)14-5-4-6-17(41-2)21(14)27(24)38/h4-6,13,16,18,20,29-31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20-,29+,30+,31-,32-/m0/s1

Isomères SMILES

C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCO[C@@H]([C@H]7O2)OC

PubChem CID

9874188

Poids moléculaire

641.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Anthracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Anthracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracyclines
• Alternative Parents: Tetracenequinones Anthraquinones Tetralins Anisoles Aryl ketones Alkyl aryl ethers Monosaccharides Morpholines Oxanes Tertiary alcohols Alpha-hydroxy ketones Vinylogous acids Oxazolidines Hemiaminals Acetals Azacyclic compounds Polyols Oxacyclic compounds Organopnictogen compounds Organic oxides Aldehydes Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracyclinone-skeleton - Tetracenequinone - 9,10-anthraquinone - 1,4-anthraquinone - Anthracene - Tetralin - Anisole - Aryl ketone - Alkyl aryl ether - Benzenoid - Monosaccharide - Oxazinane - Oxane - Morpholine - Vinylogous acid - Alpha-hydroxy ketone - Tertiary alcohol - Oxazolidine - Hemiaminal - Ketone - Azacycle - Organoheterocyclic compound - Oxacycle - Acetal - Ether - Polyol - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Hydrocarbon derivative - Primary alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
• 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

Cibles associées (humaines)

MES-SA (905 Activities)

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

MES-SA/Dx5 (643 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro Ethanol: mg/mL
• Poids moléculaire: 641.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 641.211 Da
• Monoisotopic Mass: 641.211 Da
• Topological Polar Surface Area: 191.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1200.000
• 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