Oncrasin 1 - 10mM in DMSO , CAS No.75629-57-1

CAS: 75629-57-1 Cat. No.: O425845 Molecular Weight: 269.73 EC Number: 808-154-8

GRADE & PURITY 10mM in DMSO

Synonyms

BP-25398 | ONC-1 | N-4-chlorobenzyl-3-formylindole | FT-0734916 | HY-16662 | 1-[(4-Chlorophenyl)methyl]-1H-indole-3-carbaldehyde | EN300-228659 | STK347777 | BBL015259 | HB0473 | Oncrasin-1, >=98% (HPLC) | N-4-chlorobenzylindole-3-carboxaldehyde | AB00090

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Oncrasin-1 is a potent and effective anticancer inhibitor that kills various human lung cancer cells with K-Ras mutations at low or submicromolar concentrations;

Specifications

Synonyms

BP-25398 | ONC-1 | N-4-chlorobenzyl-3-formylindole | FT-0734916 | HY-16662 | 1-[(4-Chlorophenyl)methyl]-1H-indole-3-carbaldehyde | EN300-228659 | STK347777 | BBL015259 | HB0473 | Oncrasin-1, >=98% (HPLC) | N-4-chlorobenzylindole-3-carboxaldehyde | AB00090

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Proapoptotic agent that induces abnormal nuclear aggregation of PKCιand suppresses RNA transcription. Exhibits antiproliferative effects against various human tumor cell lines with K-Ras mutations (IC50≤ 3μM) with minimal effects on normal epithelial cell

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C=O
• IUPAC Name: 1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
• InChIKey: ZDRQMXCSSAPUMM-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C=O
• WGK Germany: 3
• Molecular Weight: 269.73
• Reaxy-Rn: 5549127
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5549127&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Chlorobenzenes Aryl-aldehydes Substituted pyrroles Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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)

HT-29 (80576 Activities)

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A549 (127892 Activities)

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NCI-H460 (60772 Activities)

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MDA-MB-231 (73002 Activities)

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NCI-H2122 (340 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: heat sensitive ;air sensitive
• Melt Point(°C): 117 °C
• Molecular Weight: 269.720 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 269.061 Da
• Monoisotopic Mass: 269.061 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 314.000
• 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