Ro31-8220   Click here for help

GtoPdb Ligand ID: 5259

Synonyms: bisindolymaleimide IX | Ro 318220 | Ro-318220
PDB Ligand
Compound class: Synthetic organic
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 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 131.2
Molecular weight 457.16
XLogP 4.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC(=N)SCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
Isomeric SMILES NC(=N)SCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
InChI Key DSXXEELGXBCYNQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylsulfanylmethanimidamide
Synonyms Click here for help
bisindolymaleimide IX | Ro 318220 | Ro-318220
Database Links Click here for help
ChEMBL Ligand CHEMBL6291
GtoPdb PubChem SID 178101943
PubChem CID 5083
RCSB PDB Ligand DRN
Search Google for chemical match using the InChIKey DSXXEELGXBCYNQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DSXXEELGXBCYNQ
Search UniChem for chemical match using the InChIKey DSXXEELGXBCYNQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DSXXEELGXBCYNQ
Wikipedia Ro-318220