PCC0208017   Click here for help

GtoPdb Ligand ID: 12937

Compound class: Synthetic organic
Comment: PCC0208017 is a small molecule inhibitor of microtubule affinity regulating kinases (MARKs), in particular of MARKs 3 and 4 [1]. PCC0208017 was used as a precursor for the design of PCC0105003.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 76.41
Molecular weight 403.4
XLogP 0.71
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCC2=CC(=CC=C2C1)NC3=NC(=C(C=N3)C(F)(F)F)NCC4=NNC=C4
Isomeric SMILES CN1CCC2=C(C1)C=CC(=C2)NC3=NC=C(C(F)(F)F)C(NCC4=NNC=C4)=N3
InChI InChI=1S/C19H20F3N7/c1-29-7-5-12-8-14(3-2-13(12)11-29)26-18-24-10-16(19(20,21)22)17(27-18)23-9-15-4-6-25-28-15/h2-4,6,8,10H,5,7,9,11H2,1H3,(H,25,28)(H2,23,24,26,27)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
CAS Registry No. 2623158-64-3 (source: PubChem)
GtoPdb PubChem SID 485206058
PubChem CID 163321087
Search Google for chemical match using the InChIKey PIESSZHWYCPHQD-UHFFFAOYSA-N
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