Valecobulin - ≥98% , CAS No.1188371-47-2

CAS: 1188371-47-2 Cat. No.: V646493 Peso molecular: 536.60 Número EC: 170-108-1 PubChem CID: 44243402

GRADE & PURITY ≥98%

Synonyms

BUTANAMIDE, 2-AMINO-3-METHYL-N-(4-(3-(1H-1,2,4-TRIAZOL-1-YL)-4-(3,4,5-TRIMETHOXYBENZOYL)PHENYL)-2-THIAZOLYL)-, (2S)- | EN300-7434456 | UNII-P48P97V001 | (2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Valecobulin (CKD516) is a valine proagent of (S516) and a vascular disrupting agent (VDA). Valecobulin is a potent β-tubulin polymerization inhibitor with marked antitumor activity against murine and human solid tumors

In Vivo

Valecobulin (5 mg/kg; intraperitoneal injection; administered on days 2, 6, 10, and 14; male BALB/C nu/nu mice) treatment shows markedly antitumor efficacy in various human tumor xenograft models . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male BALB/C nu/nu mice (5-6 weeks of age) with HCT-116 or HCT-15 cells Dosage: 5 mg/kg Administration: Intraperitoneal injection; administered on days 2, 6, 10, and 14 Result: Had shown marked antitumor efficacy in various human tumor xenograft models.

Form:Solid

IC50& Target:β-tubulin polymerization

Specifications

Sinónimos

BUTANAMIDE, 2-AMINO-3-METHYL-N-(4-(3-(1H-1, 2, 4-TRIAZOL-1-YL)-4-(3, 4, 5-TRIMETHOXYBENZOYL)PHENYL)-2-THIAZOLYL)-, (2S)- | EN300-7434456 | UNII-P48P97V001 | (2S)-2-amino-3-methyl-N-[4-[3-(1, 2, 4-triazol-1-yl)-4-(3, 4, 5-trimethoxybenzoyl)phenyl]-1, 3-thiazol-2-yl

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Valecobulin (CKD516) is a valine proagent of (S516) and a vascular disrupting agent (VDA). Valecobulin is a potent β-tubulin polymerization inhibitor with marked antitumor activity against murine and human solid tumors.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

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: CC(C)C(C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N
• IUPAC Name: (2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide
• InChIKey: UKKRUIXIDCWALA-QFIPXVFZSA-N
• INCHI: 1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1
• Isómeros SMILES: CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N
• CAS alternativo: 1188371-47-2
• PubChem CID: 44243402
• Peso molecular: 536.60

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Valine and derivatives Diphenylmethanes Aryl-phenylketones Alpha amino acid amides Phenyl-1,2,4-triazoles Phenoxy compounds N-arylamides Methoxybenzenes Benzoyl derivatives Anisoles 2,4-disubstituted thiazoles Alkyl aryl ethers Fatty amides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Valine or derivatives - Alpha-amino acid amide - Phenyltriazole - Phenyl-1,2,4-triazole - Alpha-amino acid or derivatives - Benzoyl - Phenoxy compound - Methoxybenzene - Aryl ketone - Anisole - Phenol ether - N-arylamide - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Fatty acyl - Fatty amide - Heteroaromatic compound - Vinylogous amide - Azole - 1,2,4-triazole - Triazole - Thiazole - Carboxamide group - Ketone - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Carbonyl group - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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)

CX-1 (79 Activities)

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

HL-60 (67320 Activities)

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HCT-116 (91556 Activities)

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Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 125 mg/mL (232.95 mM; Need ultrasonic)
• Peso molecular: 536.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 536.184 Da
• Monoisotopic Mass: 536.184 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 794.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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