JNJ-28312141 - Moligand™ , Inhibitor of colony stimulating factor 1 receptor;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibito, Inhibitor of colony stimulating factor 1 receptor;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibitor of neurotrophic receptor

CAS: 885692-52-4 Cat. No.: J611261 PubChem CID: 11676971

GRADE & PURITY Moligand™

Synonyms

BCP28018 | (R)-Glycerol 1-palmitate | JNJ-28312141 free base | NSC45362 | DTXSID70237129 | 4-Cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[1-(2-dimethylamino-acetyl)-piperidin-4-yl]-phenyl]-amide | 4-cyano-N-[2-(cyclohex-1-en-1-yl)-4-{1-[2-(d

Storage

Room temperature

Specifications

Synonyms

BCP28018 | (R)-Glycerol 1-palmitate | JNJ-28312141 free base | NSC45362 | DTXSID70237129 | 4-Cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[1-(2-dimethylamino-acetyl)-piperidin-4-yl]-phenyl]-amide | 4-cyano-N-[2-(cyclohex-1-en-1-yl)-4-{1-[2-(d

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of colony stimulating factor 1 receptor;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibitor of neurotrophic receptor

Names and Identifiers

• Canonical Smiles: CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4
• IUPAC Name: 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
• InChIKey: GUBJNPWVIUFSTR-UHFFFAOYSA-N
• INCHI: 1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)
• Isomeric SMILES: CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4
• Alternate CAS: 885692-52-4
• PubChem CID: 11676971
• MeSH Entry Terms: 4-cyano-N-(2-(1-cyclohexen-1-yl)-4-(1-((dimethylamino)acetyl)-4-piperidinyl)phenyl)-1H-imidazole-2-carboxamide;JNJ 28312141;JNJ-28312141;JNJ28312141

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpiperidines Alpha amino acids and derivatives N-acylpiperidines 2-heteroaryl carboxamides Tertiary carboxylic acid amides Imidazoles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenylpiperidine - Alpha-amino acid or derivatives - N-acyl-piperidine - 2-heteroaryl carboxamide - Piperidine - Azole - Imidazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Nitrile - Carbonitrile - Hydrocarbon derivative - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Cyanide - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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)

CSF1R Tclin Macrophage colony-stimulating factor 1 receptor (4 Activities)

Discover Target: CSF1R

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

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (2 Activities)

Discover Target: FLT3

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

LCK Tclin Tyrosine-protein kinase Lck (1 Activities)

Discover Target: LCK

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

AXL Tchem Tyrosine-protein kinase receptor UFO (1 Activities)

Discover Target: AXL

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

KIT Tclin Mast/stem cell growth factor receptor Kit (2 Activities)

Discover Target: KIT

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

NTRK1 Tclin High affinity nerve growth factor receptor (2 Activities)

Discover Target: NTRK1

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

Chemical and Physical Properties

• Molecular Weight: 460.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 460.259 Da
• Monoisotopic Mass: 460.259 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 809.000
• 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