CADD522 - ≥98% , CAS No.199735-88-1

CAS: 199735-88-1 Cat. No.: C412545 Molecular Weight: 326.17

GRADE & PURITY ≥98%

Synonyms

AKOS000520720 | HMS2815M08 | AC-36515 | D80691 | EX-A4083 | 3-(n-(3,4-dichlorophenyl)carbamoyl)-5-norbornene-2-carboxylic acid | CADD522 | 3-([(3,4-Dichlorophenyl)amino]carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylicacid | SCHEMBL1514775 | 3-{[(3,4-Dichlor

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

CADD522 CADD522 is a potent inhibitor of RUNX2(runt-related transcription factor-2)-DNA binding with IC50 of 10 nM. CADD522 exhibits anticancer activity.

Targets

RUNX2-DNA (Cell-free assay) 10 nM

Specifications

Synonyms

AKOS000520720 | HMS2815M08 | AC-36515 | D80691 | EX-A4083 | 3-(n-(3, 4-dichlorophenyl)carbamoyl)-5-norbornene-2-carboxylic acid | CADD522 | 3-([(3, 4-Dichlorophenyl)amino]carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylicacid | SCHEMBL1514775 | 3-{[(3, 4-Dichlor

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CADD522 is a potent inhibitor of RUNX2(runt-related transcription factor-2)-DNA binding with IC50 of 10 nM. CADD522 exhibits anticancer activity.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥98%

Product Properties

• ALogP: 2.821
• hba_count: 2
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 488194093
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194093
• Canonical Smiles: C1C2C=CC1C(C2C(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)O
• IUPAC Name: 3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• InChIKey: YSDNWNOGHQYWPK-UHFFFAOYSA-N
• INCHI: 1S/C15H13Cl2NO3/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21)
• Isomeric SMILES: C1C2C=CC1C(C2C(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)O
• Molecular Weight: 326.17
• Reaxy-Rn: 14164865
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14164865&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Dichlorobenzenes Aryl chlorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anilide - 1,2-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 65 mg/mL (199.28 mM); Ethanol: 65 mg/mL (199.28 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 65
• DMSO(mM) Max Solubility: 199.282582702272
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 326.200 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 325.027 Da
• Monoisotopic Mass: 325.027 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 482.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1