JNJ-10311795 - Moligand™ , Inhibitor of chymase 1, CAS No.J611254, Inhibitor of chymase 1

CAS: J611254 Cat. No.: J611254 PubChem CID: 10146470

GRADE & PURITY Moligand™

Synonyms

JNJ-10311795|518062-14-1|UNII-W3IL23KVI4|W3IL23KVI4|Phosphonic acid, (2-(3-((methyl(1-(2-naphthalenylcarbonyl)-4-piperidinyl)amino)carbonyl)-2-naphthalenyl)-1-(1-naphthalenyl)-2-oxoethyl)-|CHEMBL374027|Phosphonic acid, P-(2-(3-((methyl(1-(2-naphthalenylca

Storage

Room temperature

Specifications

Synonyms

JNJ-10311795 | 518062-14-1 | UNII-W3IL23KVI4 | W3IL23KVI4 | Phosphonic acid, (2-(3-((methyl(1-(2-naphthalenylcarbonyl)-4-piperidinyl)amino)carbonyl)-2-naphthalenyl)-1-(1-naphthalenyl)-2-oxoethyl)- | CHEMBL374027 | Phosphonic acid, P-(2-(3-((methyl(1-(2-naphthalenylca

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of chymase 1

Names and Identifiers

• Canonical Smiles: OP(=O)(C(c1cccc2c1cccc2)C(=O)c1cc2ccccc2cc1C(=O)N(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C)O
• IUPAC Name: [2-[3-[methyl-[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
• InChIKey: XUJQPDQURBZEGJ-UHFFFAOYSA-N
• INCHI: 1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)
• Isomeric SMILES: CN(C1CCN(CC1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=O)C4=CC5=CC=CC=C5C=C4C(=O)C(C6=CC=CC7=CC=CC=C76)P(=O)(O)O
• PubChem CID: 10146470

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: N-benzoylpiperidines Naphthalenecarboxamides Aryl alkyl ketones Tertiary carboxylic acid amides Organic phosphonic acids Azacyclic compounds Organophosphorus compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Stilbene - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Naphthalene - N-acyl-piperidine - Aryl ketone - Aryl alkyl ketone - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Organophosphonic acid derivative - Organophosphonic acid - Carboxamide group - Ketone - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organophosphorus compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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)

CTSG Tchem Cathepsin G (1 Activities)

Discover Target: CTSG

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

CMA1 Tchem Chymase (3 Activities)

Discover Target: CMA1

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

CMA1 Tchem Chymase (726 Activities)

Discover Target: CMA1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 670.700 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 670.223 Da
• Monoisotopic Mass: 670.223 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1240.000
• 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