2-methylhistamine   Click here for help

GtoPdb Ligand ID: 1268

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 102.5
Molecular weight 221.08
XLogP -0.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCN1CN(CO)C(=S)N(C1)CO
Isomeric SMILES OCCN1CN(CO)C(=S)N(C1)CO
InChI InChI=1S/C7H15N3O3S/c11-2-1-8-3-9(5-12)7(14)10(4-8)6-13/h11-13H,1-6H2
InChI Key ZGUKXHGPXOTTSU-UHFFFAOYSA-N
References
1. Gbahou F, Vincent L, Humbert-Claude M, Tardivel-Lacombe J, Chabret C, Arrang JM. (2006)
Compared pharmacology of human histamine H3 and H4 receptors: structure-activity relationships of histamine derivatives.
Br J Pharmacol, 147 (7): 744-54. [PMID:16432504]
2. Lim HD, van Rijn RM, Ling P, Bakker RA, Thurmond RL, Leurs R. (2005)
Evaluation of histamine H1-, H2-, and H3-receptor ligands at the human histamine H4 receptor: identification of 4-methylhistamine as the first potent and selective H4 receptor agonist.
J Pharmacol Exp Ther, 314 (3): 1310-21. [PMID:15947036]