(4-methylphenyl) 4-(diaminomethylideneamino)benzoate - Moligand™ , Inhibitor of acrosin;Inhibitor of serine protease 1, CAS No.M609497, Inhibitor of acrosin;Inhibitor of serine protease 1

CAS: M609497 Cat. No.: M609497 PubChem CID: 44365677

GRADE & PURITY Moligand™

Synonyms

compound 9

Storage

Room temperature

Specifications

Synonyms

compound 9

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of acrosin;Inhibitor of serine protease 1

Names and Identifiers

• Canonical Smiles: O=C(c1ccc(cc1)N=C(N)N)Oc1ccc(cc1)C
• IUPAC Name: (4-methylphenyl) 4-(diaminomethylideneamino)benzoate
• InChIKey: OELAPCOUDOSGBC-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O2/c1-10-2-8-13(9-3-10)20-14(19)11-4-6-12(7-5-11)18-15(16)17/h2-9H,1H3,(H4,16,17,18)
• Isomeric SMILES: CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
• PubChem CID: 44365677

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Guanidinobenzoic acids and derivatives Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Toluenes Guanidines Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Guanidinobenzoic acid or derivatives - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Guanidine - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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)

PRSS1 Tclin Trypsin-1 (2 Activities)

Discover Target: PRSS1

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

ACR Tchem Acrosin (2 Activities)

Discover Target: ACR

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

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

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

Mechanisms of Action