aloisine A   

GtoPdb Ligand ID: 5924

Synonyms: RP107
Compound class: Synthetic organic
Comment: Aloisine A has inhibitory effect for several CDK and GSK kinases [3]. Please note that ChEMBL and DrugBank represent this compound at a tautomer of our structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 61.54
Molecular weight 267.14
XLogP 3.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCc1c(=C2C=CC(=O)C=C2)[nH]c2c1[nH]ccn2
Isomeric SMILES CCCCc1c(=C2C=CC(=O)C=C2)[nH]c2c1[nH]ccn2
InChI InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,17H,2-4H2,1H3,(H,18,19)
InChI Key AYIIQABSVDIZSY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-{7-butyl-1H,5H,6H-pyrrolo[2,3-b]pyrazin-6-ylidene}cyclohexa-2,5-dien-1-one
Synonyms
RP107
Database Links
CAS Registry No. 496864-16-5
ChEMBL Ligand CHEMBL75680
DrugBank Ligand DB07364
GtoPdb PubChem SID 178102547
PubChem CID 5326843
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SynPHARM 80334 (in complex with cyclin dependent kinase 5)