Valecobulin hydrochloride - ≥98% , CAS No.1240321-53-2

CAS: 1240321-53-2 Cat. No.: V649219 Formule: C₂₆H₂₉ClN₆O₅S Poids moléculaire: 573.06 PubChem CID: 46929961

GRADE & PURITY ≥98%

Synonyms

1240321-53-2 | EX-A3326 | CKD-516 HCl | AC-35651 | Valecobulin hydrochloride | Valecobulin (hydrochloride) | HY-13598A | (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;hydrochloride | AKOS

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Vue d’ensemble

Valecobulin hydrochloride (CKD-516 hydrochloride) is a valine proagent of S516 and a vascular disrupting agent (VDA). Valecobulin hydrochloride 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

Synonymes

1240321-53-2 | EX-A3326 | CKD-516 HCl | AC-35651 | Valecobulin hydrochloride | Valecobulin (hydrochloride) | HY-13598A | (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;hydrochloride | AKOS

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Valecobulin hydrochloride (CKD-516 hydrochloride) is a valine proagent of S516 ( HY-130233 ) and a vascular disrupting agent (VDA). Valecobulin hydrochloride is a potent β-tubulin polymerization inhibitor with marked antitumor activity against murine and

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

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

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: 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.Cl
• 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;hydrochloride
• InChIKey: FIAUXCMEQTWLQZ-FTBISJDPSA-N
• INCHI: 1S/C26H28N6O5S.ClH/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);1H/t22-;/m0./s1
• Isomères 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.Cl
• CAS alternatif: 1240321-53-2
• PubChem CID: 46929961
• Termes d'entrée MeSH: CKD 516;CKD-516;CKD516;N-(4-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)thiazol-2-yl)-2-amino-3-methylbutanamide
• Poids moléculaire: 573.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Valine and derivatives Diphenylmethanes Alpha amino acid amides Phenyl-1,2,4-triazoles Benzoyl derivatives Anisoles Phenoxy compounds Methoxybenzenes N-arylamides Alkyl aryl ethers 2,4-disubstituted thiazoles Fatty amides Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Valine or derivatives - Aryl-phenylketone - Diphenylmethane - Alpha-amino acid amide - Phenyltriazole - Phenyl-1,2,4-triazole - Alpha-amino acid or derivatives - Anisole - N-arylamide - Phenoxy compound - Aryl ketone - Methoxybenzene - Benzoyl - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Fatty acyl - Fatty amide - Heteroaromatic compound - Azole - Vinylogous amide - 1,2,4-triazole - Thiazole - Triazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Ketone - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Azacycle - Organic nitrogen compound - Carbonyl group - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrochloride - 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 125 mg/mL (218.13 mM; Need ultrasonic) H2O : 50 mg/mL (87.25 mM; Need ultrasonic)
• Poids moléculaire: 573.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 572.161 Da
• Monoisotopic Mass: 572.161 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 39
• 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: 2

XLogP3