RO3306

Ligand id: 10095

Name: RO3306

Structure and Physico-chemical Properties

2D Structure
Calculated 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

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Synonyms
RO-3306
Comments
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].
Database Links
CAS Registry No. 872573-93-8 (source: PubChem)
GtoPdb PubChem SID 381118805
PubChem CID 71433937
Search Google for chemical match using the InChIKey XOLMRFUGOINFDQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XOLMRFUGOINFDQ
Search UniChem for chemical match using the InChIKey XOLMRFUGOINFDQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XOLMRFUGOINFDQ
SynPHARM 85569 (in complex with cyclin dependent kinase 2)
85570 (in complex with cyclin dependent kinase 2)