toreforant   Click here for help

GtoPdb Ligand ID: 9276

Synonyms: JNJ-38518168
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Toreforant is a selective histamine H4 receptor antagonist claimed as Example 7 in patent WO2007117399 [1]. It is being investigated for its potential antiinflammarory action in allergy, asthma, autoimmune diseases, and pruritis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 69.73
Molecular weight 392.27
XLogP 3.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCC(CC1)CCCNc1ncc(c(n1)C)c1nc2c([nH]1)cc(cc2C)C
Isomeric SMILES CN1CCC(CC1)CCCNc1ncc(c(n1)C)c1nc2c([nH]1)cc(cc2C)C
InChI InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)
InChI Key FCRFVPZAXGJLPW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
International Nonproprietary Names Click here for help
INN number INN
10046 toreforant
Synonyms Click here for help
JNJ-38518168
Database Links Click here for help
CAS Registry No. 952494-46-1 (source: WHO INN record)
ChEMBL Ligand CHEMBL3301609
GtoPdb PubChem SID 318164795
PubChem CID 23650961
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