compound 4 [PMID: 30824200]   Click here for help

GtoPdb Ligand ID: 11460

Compound class: Synthetic organic
Comment: Compound 4 is small molecule agonist of the relaxin receptors RXFP3 and RXFP4 [1]. It increases food intake in rats.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 96.29
Molecular weight 363.21
XLogP 5.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCc1cc(O)cc2c1[nH]cc2/C=N/NC(=N)NCCc1ccc(cc1)C
Isomeric SMILES CCc1cc(O)cc2c1[nH]cc2/C=N/NC(=N)NCCc1ccc(cc1)C
InChI InChI=1S/C21H25N5O/c1-3-16-10-18(27)11-19-17(12-24-20(16)19)13-25-26-21(22)23-9-8-15-6-4-14(2)5-7-15/h4-7,10-13,24,27H,3,8-9H2,1-2H3,(H3,22,23,26)/b25-13+
InChI Key FEOVKCUPOVFERI-DHRITJCHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(E)-[(7-ethyl-5-hydroxy-1H-indol-3-yl)methylidene]amino]-N'-[2-(4-methylphenyl)ethyl]guanidine
Database Links Click here for help
GtoPdb PubChem SID 440816829
Search Google for chemical match using the InChIKey FEOVKCUPOVFERI-DHRITJCHSA-N
Search Google for chemicals with the same backbone FEOVKCUPOVFERI
Search UniChem for chemical match using the InChIKey FEOVKCUPOVFERI-DHRITJCHSA-N
Search UniChem for chemicals with the same backbone FEOVKCUPOVFERI