PIK-III   Click here for help

GtoPdb Ligand ID: 9379

PDB Ligand
Compound class: Synthetic organic
Comment: PIK-III is a selective inhibitor of VPS34 (PIK3C3) [1]. PIK-III is used as a tool compound to investigate the role of VPS34 in autophagy and cellular homeostasis.

SARS-CoV-2: PIK-III has been used in vitro to establish that VPS34 is required for SARS-CoV-2 replication [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 102.5
Molecular weight 319.15
XLogP 1.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1ncc(c(n1)CC1CC1)c1ccnc(n1)Nc1ccncc1
Isomeric SMILES Nc1ncc(c(n1)CC1CC1)c1ccnc(n1)Nc1ccncc1
InChI InChI=1S/C17H17N7/c18-16-21-10-13(15(23-16)9-11-1-2-11)14-5-8-20-17(24-14)22-12-3-6-19-7-4-12/h3-8,10-11H,1-2,9H2,(H2,18,21,23)(H,19,20,22,24)
InChI Key XXSDLQLNIVFIJI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-amine
Database Links Click here for help
GtoPdb PubChem SID 328083481
PubChem CID 67983123
RCSB PDB Ligand 2UG
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SynPHARM 83984 (in complex with phosphatidylinositol 3-kinase catalytic subunit type 3)