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

CAS: 1188371-47-2 Cat. No.: V646493 Molecular Weight: 536.60 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Alternate CAS: 1188371-47-2
• PubChem CID: 44243402
• Molecular Weight: 536.60

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

CX-1 (79 Activities)

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HL-60 (67320 Activities)

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HCT-116 (91556 Activities)

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Associated Targets(non-human)

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (232.95 mM; Need ultrasonic)
• Molecular Weight: 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