CID44216842 - 10mM in DMSO , CAS No.1222513-26-9

CAS: 1222513-26-9 Cat. No.: C420958 Molecular Weight: 486.38 EC Number: 808-446-5

GRADE & PURITY 10mM in DMSO

Synonyms

SCHEMBL18827580 | AKOS040759577 | KUC103479N | F81711 | HY-136379 | s6000 | CID44216842 | KSC-221-15 | 4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide | cid_44216842 | 4-[5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-pyrazoli

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

CID44216842 (Cdc42-IN-1) is a potentCdc42-selective guanine nucleotide binding lead inhibitor with EC50s of 1.0 μM and 1.2 μM for Cdc42WTand Cdc42Q61Lmutant in GTP binding assay, respectively.

Specifications

Synonyms

SCHEMBL18827580 | AKOS040759577 | KUC103479N | F81711 | HY-136379 | s6000 | CID44216842 | KSC-221-15 | 4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3, 4-dihydropyrazol-2-yl]benzenesulfonamide | cid_44216842 | 4-[5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-pyrazoli

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

CID44216842 (Cdc42-IN-1) is a potent Cdc42-selective guanine nucleotide binding lead inhibitor with EC50s of 1.0 μM and 1.2 μM for Cdc42^WT and Cdc42^Q61L mutant in GTP binding assay, respectively.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(=O)(=O)N
• IUPAC Name: 4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
• InChIKey: LPUYDLXQQMWRLR-UHFFFAOYSA-N
• INCHI: 1S/C22H20BrN3O3S/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)
• Isomeric SMILES: COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(=O)(=O)N
• WGK Germany: 3
• Molecular Weight: 486.38
• Reaxy-Rn: 26538831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26538831&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Organosulfonamides Aryl bromides Pyrazolines Aminosulfonyl compounds Hydrazones Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Halobenzene - Alkyl aryl ether - Bromobenzene - Organosulfonic acid amide - Aryl bromide - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrazoline - Azacycle - Organoheterocyclic compound - Ether - Hydrazone - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 486.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 485.041 Da
• Monoisotopic Mass: 485.041 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1