K-Ras-PDEδ-IN-1 - ≥98% , CAS No.1841464-21-8

CAS: 1841464-21-8 Cat. No.: K412999 Molecular Weight: 447.50

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

K-Ras-PDEδ-IN-1 is a potent competitive inhibitor of K-Ras-PDEδ that binds to the farnesyl binding pocket of PDEδ with Kd of 8 nM.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)N2C=C3C(=NN(C(=O)C3=N2)CCCC(=O)NCCC4=CC=C(C=C4)F)C
• IUPAC Name: N-[2-(4-fluorophenyl)ethyl]-4-[4-methyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
• InChIKey: RRELLHHWESTKAK-UHFFFAOYSA-N
• INCHI: 1S/C25H26FN5O2/c1-17-5-11-21(12-6-17)31-16-22-18(2)28-30(25(33)24(22)29-31)15-3-4-23(32)27-14-13-19-7-9-20(26)10-8-19/h5-12,16H,3-4,13-15H2,1-2H3,(H,27,32)
• Isomeric SMILES: CC1=CC=C(C=C1)N2C=C3C(=NN(C(=O)C3=N2)CCCC(=O)NCCC4=CC=C(C=C4)F)C
• Molecular Weight: 447.50
• Reaxy-Rn: 29323163
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29323163&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Fluorobenzenes Pyridazines and derivatives N-acyl amines Heteroaromatic compounds Lactams Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Halobenzene - Fluorobenzene - Fatty acyl - Benzenoid - Pyridazine - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 447.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 447.207 Da
• Monoisotopic Mass: 447.207 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 716.000
• 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