JNJ-42226314 - Moligand™ , Inhibitor of Monoacylglycerol lipase, CAS No.J611268, Inhibitor of Monoacylglycerol lipase

CAS: J611268 Cat. No.: J611268 PubChem CID: 59625954

GRADE & PURITY Moligand™

Synonyms

JNJ 42226314;JNJ42226314

Storage

Room temperature

Specifications

Synonyms

JNJ 42226314;JNJ42226314

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Monoacylglycerol lipase

Names and Identifiers

• Canonical Smiles: Fc1ccc(cc1)n1ccc2c1ccc(c2)C(=O)N1CC(C1)N1CCN(CC1)C(=O)c1nccs1
• IUPAC Name: [1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• InChIKey: IVOACCSOISMVBL-UHFFFAOYSA-N
• INCHI: 1S/C26H24FN5O2S/c27-20-2-4-21(5-3-20)32-9-7-18-15-19(1-6-23(18)32)25(33)31-16-22(17-31)29-10-12-30(13-11-29)26(34)24-28-8-14-35-24/h1-9,14-15,22H,10-13,16-17H2
• Isomeric SMILES: C1CN(CCN1C2CN(C2)C(=O)C3=CC4=C(C=C3)N(C=C4)C5=CC=C(C=C5)F)C(=O)C6=NC=CS6
• PubChem CID: 59625954

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Phenylpyrroles Indoles 2-heteroaryl carboxamides Thiazolecarboxamides Fluorobenzenes N-alkylpiperazines Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azetidines Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - 1-phenylpyrrole - Indole - 2-heteroaryl carboxamide - Thiazolecarboxylic acid or derivatives - Thiazolecarboxamide - N-alkylpiperazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Substituted pyrrole - Pyrrole - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Azole - Amino acid or derivatives - Azetidine - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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)

MGLL Tchem Monoglyceride lipase (2 Activities)

Discover Target: MGLL

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

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

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

KLKB1 Tclin Plasma kallikrein (2047 Activities)

Discover Target: KLKB1

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

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

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

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

F10 Tclin Coagulation factor X (9693 Activities)

Discover Target: F10

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

LPL Tchem Lipoprotein lipase (101 Activities)

Discover Target: LPL

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

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

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

UGCG Tclin Ceramide glucosyltransferase (308 Activities)

Discover Target: UGCG

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

CMA1 Tchem Chymase (726 Activities)

Discover Target: CMA1

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

CTSG Tchem Cathepsin G (2304 Activities)

Discover Target: CTSG

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

LIPC Tchem Hepatic lipase (436 Activities)

Discover Target: LIPC

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

PLAT Tclin Tissue-type plasminogen activator (1057 Activities)

Discover Target: PLAT

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

PRTN3 Tchem Leukocyte proteinase 3 (201 Activities)

Discover Target: PRTN3

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

PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)

Discover Target: PLAU

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

F7 Tchem Coagulation factor VII (948 Activities)

Discover Target: F7

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

MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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

NCEH1 Tchem Neutral cholesterol ester hydrolase 1 (158 Activities)

Discover Target: NCEH1

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

LIPG Tchem Endothelial lipase (1021 Activities)

Discover Target: LIPG

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

ABHD12 Tchem Monoacylglycerol lipase ABHD12 (195 Activities)

Discover Target: ABHD12

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

Associated Targets(non-human)

Trypsin (394 Activities)

Explore this target

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

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

Kallikrein 1 (28 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Tryptase (1 Activities)

Explore this target

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

Abhd6 Monoacylglycerol lipase ABHD6 (221 Activities)

Discover Target: Abhd6

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 489.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 489.163 Da
• Monoisotopic Mass: 489.163 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 782.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1