aloisine   

GtoPdb Ligand ID: 5923

Synonyms: IN1538 | RP106
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 50.8
Molecular weight 281.15
XLogP 4.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)OC
Isomeric SMILES CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)OC
InChI InChI=1S/C17H19N3O/c1-3-4-5-14-15(12-6-8-13(21-2)9-7-12)20-17-16(14)18-10-11-19-17/h6-11H,3-5H2,1-2H3,(H,19,20)
InChI Key WVMANZPBOBRWCB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
Synonyms
IN1538 | RP106
Database Links
CAS Registry No. 496864-15-4
ChEMBL Ligand CHEMBL306498
GtoPdb PubChem SID 178102546
PubChem CID 3641059
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