RO3306   

GtoPdb Ligand ID: 10095

Synonyms: RO-3306
Compound class: Synthetic organic
Comment: The selectivity profile of RO3306 (structure reported in [2]) suggests that is the most suitable CDK1 chemical probe to be reported (as of October 2018) [1]. Additional non-CDK off-targets that should be considered when interpreting experimental results include PKCδ (Ki 318 nM), SGK (Ki 497 nM) and ERK (Ki 1980 nM) [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 107.89
Molecular weight 351.05
XLogP 3.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1N=C(SC1=Cc1ccc2c(c1)cccn2)NCc1cccs1
Isomeric SMILES O=C1N=C(SC1=Cc1ccc2c(c1)cccn2)NCc1cccs1
InChI InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)
InChI Key XOLMRFUGOINFDQ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Synonyms
RO-3306
Database Links
CAS Registry No. 872573-93-8 (source: PubChem)
GtoPdb PubChem SID 381118805
PubChem CID 71433937
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Search UniChem for chemical match using the InChIKey XOLMRFUGOINFDQ-UHFFFAOYSA-N
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SynPHARM 85569 (in complex with cyclin dependent kinase 2)
85570 (in complex with cyclin dependent kinase 2)