HUHS015 - Moligand™,≥98% , CAS No.1453097-13-6

CAS: 1453097-13-6 Cat. No.: H412164 Peso molecular: 318.37

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-Methyl-1-(6-methyl-1H-benzimidazol-2-yl)-4-(phenylmethyl)-1H-pyrazol-5-ol | 3-Methyl-1-(6-methyl-1H-benzimidazol-2-yl)-4-(phenylmethyl)-1H-pyrazol-5-ol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

HUHS015 is a potent prostate cancer antigen-1 (PCA-1/ALKBH3) inhibitor with an IC50 of 0.67μM for PCA-1；

Specifications

Sinónimos

3-Methyl-1-(6-methyl-1H-benzimidazol-2-yl)-4-(phenylmethyl)-1H-pyrazol-5-ol | 3-Methyl-1-(6-methyl-1H-benzimidazol-2-yl)-4-(phenylmethyl)-1H-pyrazol-5-ol

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

HUHS015 is a potent, orally active inhibitor of prostate cancer antigen-1 (PCA-1/ALKBH3) with IC50 of 0.67μM.

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.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1)N=C(N2)N3C(=O)C(=C(N3)C)CC4=CC=CC=C4
• IUPAC Name: 4-benzyl-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one
• InChIKey: IQOKQFQFGHZHJT-UHFFFAOYSA-N
• INCHI: 1S/C19H18N4O/c1-12-8-9-16-17(10-12)21-19(20-16)23-18(24)15(13(2)22-23)11-14-6-4-3-5-7-14/h3-10,22H,11H2,1-2H3,(H,20,21)
• Isómeros SMILES: CC1=CC2=C(C=C1)N=C(N2)N3C(=O)C(=C(N3)C)CC4=CC=CC=C4
• Peso molecular: 318.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Pyrazolones Benzene and substituted derivatives Vinylogous amides Pyrazoles Imidazoles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Azole - Imidazole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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)

ALKBH3 Tchem Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (1 Activities)

Discover Target: ALKBH3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Solubilidad: DMSO : ≥ 34 mg/mL (106.79 mM)
• Peso molecular: 318.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 318.148 Da
• Monoisotopic Mass: 318.148 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 525.000
• 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