example 320 [WO2018198077A2]   Click here for help

GtoPdb Ligand ID: 12662

Compound class: Synthetic organic
Comment: This is one of the compounds from patent WO2018198077A2, which is claimed as a large tumor suppressor (LATS) kinase inhibitor [1]. These inhibitors are proposed to treat conditions for which promoting cell proliferation might be beneficial (e.g., to promote wound healing or liver regeneration/regrowth).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 87.49
Molecular weight 322.41
XLogP 0.02
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)(C(C)(C)NC1=C2C=CN=CC2=NC(=N1)C3=CC=NC=C3)N
Isomeric SMILES CC(C)(N)C(C)(C)NC1=NC(C2=CC=NC=C2)=NC3=CN=CC=C13
InChI InChI=1S/C18H22N6/c1-17(2,19)18(3,4)24-16-13-7-10-21-11-14(13)22-15(23-16)12-5-8-20-9-6-12/h5-11H,19H2,1-4H3,(H,22,23,24)
Classification Click here for help
Compound class Synthetic organic
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Database Links Click here for help
BindingDB Ligand 574440
ChEMBL Ligand CHEMBL4439972
GtoPdb PubChem SID 483123210
PubChem CID 135390649
Search Google for chemical match using the InChIKey MYPGOQOVEQKGDN-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey MYPGOQOVEQKGDN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MYPGOQOVEQKGDN-UHFFFAOYSA-N