compound 28 [PMID: 30624936]   Click here for help

GtoPdb Ligand ID: 10195

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 28 is a selective PIM1/2 kinase inhibitor that has been designed for therapeutic potential in treating hematological malignancies [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 91.81
Molecular weight 403.2
XLogP 4.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NC(c2c1cc([nH]2)c1cccc2c1nc(NC1(C)CC1)n(c2=O)C1(C)CC1)C
Isomeric SMILES O=C1N[C@@H](c2c1cc([nH]2)c1cccc2c1nc(NC1(C)CC1)n(c2=O)C1(C)CC1)C
InChI InChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChI Key WPKXXVMGORDACP-GFCCVEGCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6~{R})-6-methyl-4-oxo-5,6-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
Database Links Click here for help
GtoPdb PubChem SID 381118905
PubChem CID 135747628
RCSB PDB Ligand JYG
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SynPHARM 85855 (in complex with Pim-1 proto-oncogene, serine/threonine kinase)