GSK-3 inhibitor XIII   Click here for help

GtoPdb Ligand ID: 5976

Synonyms: K00244
PDB Ligand
Compound class: Synthetic organic
Comment: This is compound 3 in [2].
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 2
Rotatable bonds 3
Topological polar surface area 66.49
Molecular weight 301.13
XLogP 4.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1
Isomeric SMILES Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1
InChI InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
InChI Key JYCUVOXSZBECAY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
Synonyms Click here for help
K00244
Database Links Click here for help
CAS Registry No. 404828-08-6
ChEMBL Ligand CHEMBL359482
DrugBank Ligand DB08454
GtoPdb PubChem SID 178102599
PubChem CID 6419766
RCSB PDB Ligand QPP
Search Google for chemical match using the InChIKey JYCUVOXSZBECAY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JYCUVOXSZBECAY
Search UniChem for chemical match using the InChIKey JYCUVOXSZBECAY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JYCUVOXSZBECAY