compound 16d [Tao et al., 2009]   Click here for help

GtoPdb Ligand ID: 9988

Synonyms: example 19 [US8084472]
Compound class: Synthetic organic
Comment: Compound 16d is a second generation, nanomolar inhibitor of dual leucine zipper kinase (DLK) [2]. It is claimed in example 19 in Cephalon's patent US8084472 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 86.86
Molecular weight 464.2
XLogP 4.25
No. Lipinski's rules broken 0
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Canonical SMILES Cn1nc2c(c1)c1c3C(=O)NCc3c3c(c1CC2)n(C(C)C)c1c3cc(cc1)Oc1ncccn1
Isomeric SMILES Cn1nc2c(c1)c1c3C(=O)NCc3c3c(c1CC2)n(C(C)C)c1c3cc(cc1)Oc1ncccn1
InChI InChI=1S/C27H24N6O2/c1-14(2)33-21-8-5-15(35-27-28-9-4-10-29-27)11-17(21)23-18-12-30-26(34)24(18)22-16(25(23)33)6-7-20-19(22)13-32(3)31-20/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,30,34)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
example 19 [US8084472]
Database Links Click here for help
GtoPdb PubChem SID 374883875
PubChem CID 11305809
Search Google for chemical match using the InChIKey GCRBQBQLMPBGQC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GCRBQBQLMPBGQC
UniChem Compound Search for chemical match using the InChIKey GCRBQBQLMPBGQC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GCRBQBQLMPBGQC-UHFFFAOYSA-N