General Information of the Compound
Compound ID
CP0025774
Compound Name
3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methyl-3-indolyl)-1H-pyrrole-2,5-dione Methanesulfonate
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Synonyms
Ro 318220
125314-64-9
3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate
3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate
BISINDOLYLMALEIMIDE IX
Bisindolylmaleimide IX
CHEBI:38912
CHEMBL1591531
CHEMBL6291
Carbamimidothioic acid, 3-(3-(2,5-dihydro-4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl)-1H-indol-1-yl)propyl
PMID28460551-Compound-3
Ro 31 8220
Ro 31-8220
Ro 318220
Ro-31-8220
Ro-318220
Ro31-8220
UNII-W9A0B5E78O
W9A0B5E78O
bisindolylmaleimide IX
bisindolymaleimide IX
ro 31-8220
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Structure
Formula
C25H23N5O2S
Molecular Weight
457.559
Canonical SMILES
Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12
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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)
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InChIKey
DSXXEELGXBCYNQ-UHFFFAOYSA-N
CAS
125314-64-9
Physicochemical Property
logP
3.71697
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
105.9
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5083
SID: 14882364
ChEMBL ID
CHEMBL6291
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01230, Serine/threonine-protein kinase 10
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 99 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Ro31-8220 )
Drug Name Ro31-8220
Target(s)
Glycogen synthase kinase-3 beta (GSK-3B)
 Target Info 
Inhibitor
Stress-activated protein kinase JNK1 (JNK1)
 Target Info 
Inhibitor
Protein kinase C alpha (PRKCA)
 Target Info 
Inhibitor
Stress-activated protein kinase 2b (p38 beta)
 Target Info 
Inhibitor
Stress-activated protein kinase 2a (p38 alpha)
 Target Info 
Inhibitor
RAC-alpha serine/threonine-protein kinase (AKT1)
 Target Info 
Inhibitor
LCK tyrosine protein kinase (LCK)
 Target Info 
Inhibitor
Extracellular signal-regulated kinase 2 (ERK2)
 Target Info 
Inhibitor
Ribosomal protein S6 kinase beta-1 (S6K1)
 Target Info 
Inhibitor
Rho-associated protein kinase 1 (ROCK1)
 Target Info 
Inhibitor
MAP kinase p38 (MAPK12)
 Target Info 
Inhibitor
NAD-dependent deacetylase sirtuin-1 (SIRT1)
 Target Info 
Inhibitor
Drug 2 ( PMID28460551-Compound-3 )
Drug Name PMID28460551-Compound-3
Company Whitehead Institute for Biomedical Research
Target(s)
Protein kinase C alpha (PRKCA)
 Target Info 
Inhibitor