2-amino-4-[(1R)-1-{[(3Z,6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyimino)-1,4-diazepane-1-carbonyl]amino}propyl]benzoic acid - Moligand™ , Inhibitor of chymase 1, CAS No.A609417, Inhibitor of chymase 1

CAS: A609417 Cat. No.: A609417 PubChem CID: 86672192

GRADE & PURITY Moligand™

Synonyms

example 32 [WO2011078413] | compound 7f

Storage

Room temperature

Specifications

Synonyms

example 32 [WO2011078413] | compound 7f

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of chymase 1

Names and Identifiers

• Canonical Smiles: CC[C@H](c1ccc(c(c1)N)C(=O)O)NC(=O)N1C/C(=N/Oc2ccccc2)/NC[C@H](C1=O)Cc1cc(Cl)ccc1OC
• IUPAC Name: 2-amino-4-[(1R)-1-{[(3Z,6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyimino)-1,4-diazepane-1-carbonyl]amino}propyl]benzoic acid
• InChIKey: LHASZEBEQGPCFM-CJFMBICVSA-N
• INCHI: 1S/C30H32ClN5O6/c1-3-25(18-9-11-23(29(38)39)24(32)15-18)34-30(40)36-17-27(35-42-22-7-5-4-6-8-22)33-16-20(28(36)37)13-19-14-21(31)10-12-26(19)41-2/h4-12,14-15,20,25H,3,13,16-17,32H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t20-,25-/m1/s1
• Isomeric SMILES: CC[C@H](C1=CC(=C(C=C1)C(=O)O)N)NC(=O)N2CC(=NC[C@H](C2=O)CC3=C(C=CC(=C3)Cl)OC)NOC4=CC=CC=C4
• PubChem CID: 86672192

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Phenylpropanes Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Aniline and substituted anilines N-acyl ureas Chlorobenzenes Alkyl aryl ethers Imidolactams Aryl chlorides Vinylogous amides Dicarboximides Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Amidines Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid - Phenylpropane - Benzoic acid - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Benzoyl - Anisole - Ureide - N-acyl urea - Halobenzene - Chlorobenzene - Alkyl aryl ether - Imidolactam - Aryl halide - Aryl chloride - Vinylogous amide - Dicarboximide - Amino acid - Urea - Carbonic acid derivative - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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)

CMA1 Tchem Chymase (2 Activities)

Discover Target: CMA1

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

Mechanisms of Action