2-bromo-N-[(2S,3S)-4-[2-(2,4-dichlorophenyl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-[3-(phenoxy)phenyl]butan-2-yl]-4,5-dimethoxybenzamide - Moligand™ , Inhibitor of cathepsin D, CAS No.B608867, Inhibitor of cathepsin D

CAS: B608867 Cat. No.: B608867 PubChem CID: 9876120

GRADE & PURITY Moligand™

Synonyms

compound 1

Storage

Room temperature

Specifications

Synonyms

compound 1

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of cathepsin D

Names and Identifiers

• Canonical Smiles: COc1cc(Br)c(cc1OC)C(=O)N[C@H]([C@H](CN(C(=O)CCN1C(=O)c2c(C1=O)cccc2)CCc1ccc(cc1Cl)Cl)O)Cc1cccc(c1)Oc1ccccc1
• IUPAC Name: 2-bromo-N-[(2S,3S)-4-[2-(2,4-dichlorophenyl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-[3-(phenoxy)phenyl]butan-2-yl]-4,5-dimethoxybenzamide
• InChIKey: DQHKQRXAVNDAFY-UWXQCODUSA-N
• INCHI: 1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
• Isomeric SMILES: COC1=C(C=C(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)OC3=CC=CC=C3)[C@H](CN(CCC4=C(C=C(C=C4)Cl)Cl)C(=O)CCN5C(=O)C6=CC=CC=C6C5=O)O)Br)OC
• PubChem CID: 9876120

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phthalimides Phenylbutylamines 2-halobenzoic acids and derivatives Amphetamines and derivatives Dimethoxybenzenes Benzamides Isoindoles Anisoles Benzoyl derivatives Dichlorobenzenes Phenoxy compounds Bromobenzenes Alkyl aryl ethers Aryl chlorides Aryl bromides N-substituted carboxylic acid imides Vinylogous halides Tertiary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Phthalimide - Phenylbutylamine - Diaryl ether - Isoindolone - Amphetamine or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Isoindole or derivatives - Isoindole - Isoindoline - Benzamide - Benzoic acid or derivatives - Anisole - 1,3-dichlorobenzene - Phenoxy compound - Phenol ether - Benzoyl - Methoxybenzene - Chlorobenzene - Alkyl aryl ether - Halobenzene - Bromobenzene - Aryl bromide - Aryl chloride - Aryl halide - Carboxylic acid imide, n-substituted - Vinylogous halide - Carboxylic acid imide - Tertiary carboxylic acid amide - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Ether - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Organobromide - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Associated Targets(Human)

CTSD Tchem Cathepsin D (6 Activities)

Discover Target: CTSD

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

Mechanisms of Action