Duocarmycin SA - ≥98% , CAS No.130288-24-3

CAS: 130288-24-3 Cat. No.: D651403 Peso molecular: 477.47 PubChem CID: 115369

GRADE & PURITY ≥98%

Synonyms

SCHEMBL61916 | DTXSID30926663 | AKOS032946598 | Cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylic acid, 1,2,4,5,8,8a-hexahydro-4-oxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester, (7bR)- | Antibiotic DC113 | duocarmycin sa | duocarmycinsa | (+)

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Duocarmycin SA is a potent antitumor antibiotic with an IC 50 of 10 pM Duocarmycin SA is an extremely potent cytotoxic agent capable of inducing a sequence-selective alkylation of duplex DNA. Duocarmycin SA demonstrates synergistic cytotoxicity against glioblastoma multiforme (GBM) cells treated with proton radiation in vitro .

Form:Solid

IC50& Target:Duocarmycins

Specifications

Sinónimos

SCHEMBL61916 | DTXSID30926663 | AKOS032946598 | Cyclopropa(c)pyrrolo(3, 2-e)indole-6-carboxylic acid, 1, 2, 4, 5, 8, 8a-hexahydro-4-oxo-2-((5, 6, 7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester, (7bR)- | Antibiotic DC113 | duocarmycin sa | duocarmycinsa | (+)

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Duocarmycin SA is an orally active antitumor antibiotic with an IC 50 of 10 pM. Duocarmycin SA is an extremely potent cytotoxic agent capable of inducing a sequence-selective alkylation of duplex DNA. Duocarmycin SA demonstrates synergistic cytotoxic

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC4CC45C3=CC(=O)C6=C5C=C(N6)C(=O)OC)OC)OC
• IUPAC Name: methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
• InChIKey: VQNATVDKACXKTF-XELLLNAOSA-N
• INCHI: 1S/C25H23N3O7/c1-32-17-6-11-5-14(26-19(11)22(34-3)21(17)33-2)23(30)28-10-12-9-25(12)13-7-15(24(31)35-4)27-20(13)16(29)8-18(25)28/h5-8,12,26-27H,9-10H2,1-4H3/t12-,25-/m1/s1
• Isómeros SMILES: COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)C6=C5C=C(N6)C(=O)OC)OC)OC
• PubChem CID: 115369
• Peso molecular: 477.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: N-acylpiperidines Indoles Pyrrole carboxamides 2-heteroaryl carboxamides Anisoles N-acylpyrrolidines Aryl ketones Alkyl aryl ethers Substituted pyrroles Vinylogous amides Tertiary carboxylic acid amides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - N-acyl-piperidine - Anisole - 2-heteroaryl carboxamide - N-acylpyrrolidine - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aryl ketone - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Piperidine - Methyl ester - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxamide group - Ketone - Carboxylic acid derivative - Azacycle - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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

Objetivos asociados (humanos)

MOLT-4 (49676 Activities)

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

Objetivos asociados (no humanos)

L1210 (27553 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 477.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 477.154 Da
• Monoisotopic Mass: 477.154 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 971.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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