compound 26 [PMID: 34543009]   Click here for help

GtoPdb Ligand ID: 12810

Synonyms: CASK chemical probe 18
PDB Ligand
Compound class: Synthetic organic
Comment: This is an inhibitor tool to study the pharmacology and function of CASK (Ca2+/calmodulin-dependent Ser/Thr kinase) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 107.42
Molecular weight 610.34
XLogP 2.32
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C(C=C(CNC2=NC(=C(C=N2)C(=O)NCCCN3CCOC3=O)NC4CCCC4)C(=C1)Br)Br
Isomeric SMILES CC1=C(Br)C=C(CNC2=NC=C(C(=O)NCCCN3CCOC3=O)C(NC4CCCC4)=N2)C(Br)=C1
InChI InChI=1S/C24H30Br2N6O3/c1-15-11-20(26)16(12-19(15)25)13-28-23-29-14-18(21(31-23)30-17-5-2-3-6-17)22(33)27-7-4-8-32-9-10-35-24(32)34/h11-12,14,17H,2-10,13H2,1H3,(H,27,33)(H2,28,29,30,31)
InChI Key BPLPIBNWDLPUKP-UHFFFAOYSA-N
References
1. Russ N, Schröder M, Berger BT, Mandel S, Aydogan Y, Mauer S, Pohl C, Drewry DH, Chaikuad A, Müller S et al.. (2021)
Design and Development of a Chemical Probe for Pseudokinase Ca2+/calmodulin-Dependent Ser/Thr Kinase.
J Med Chem, 64 (19): 14358-14376. [PMID:34543009]