RO3306   Click here for help

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].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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 Click here for help
Compound class Synthetic organic
Synonyms Click here for help
RO-3306
Database Links Click here for help
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
SynPHARM 85569 (in complex with cyclin dependent kinase 2)
85570 (in complex with cyclin dependent kinase 2)
UniChem Compound Search for chemical match using the InChIKey XOLMRFUGOINFDQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XOLMRFUGOINFDQ-UHFFFAOYSA-N