Bisindolylmaleimide IX

HCID 5083CAS 125314-64-9
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Basic information

Standard SMILES
Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey
DSXXEELGXBCYNQ-UHFFFAOYSA-N
Molecular formula
C25H23N5O2S
Average molar mass
457.5 g/mol
Monoisotopic mass
457.15724598

Overview

Ro 31-8220 is a member of indoles, an imidothiocarbamic ester and a member of maleimides. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is functionally related to a maleimide.

Names & identifiers

Preferred name
Bisindolylmaleimide IX
IUPAC
3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
English name
Ro 31-8220 methanesulfonate
Molecular formula
C25H23N5O2S
Molecular weight
457.55

Names & synonyms

bisindolylmaleimide IXro 31-8220125314-64-9Ro 31 8220Ro 318220W9A0B5E78O3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioateCHEBI:38912Carbamimidothioic 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 esterBis IX3-(3-(4-(1-methyl-1h-indol-3-yl)-2,5-dioxo-2,5-dihydro-1h-pyrrol-3-yl)-1h-indol-1-yl)propyl carbamimidothioateRefChem:917327
Show more names
RO 31-8220 MESYLATEBisindoylmaleimidine IXRo 31-8220 methanesulfonateRo 31-8220 methanesulfonate saltBISINDOYLMALEIMIDINE IX METHANESULFONATERo 31-8220 mesylate (Bisindolylmaleimide IX)3-[1-3-(AMIDINOTHIO)PROPYL-1H-INDOL-3-YL]-3-(1-METHYL-1H-INDOL-3-YL) MALEIMIDE
Bisindolylmaleimide IX MethanesulfonateRo31-8220Ro-318220Ro-31-82203-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioateCHEMBL6291Ro 31-8220 (mesylate)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

Database identifiers

CAS
125314-64-9
PubChem CID
5083
DTXSID
DTXSID20154736
ChEMBL
CHEMBL1591531、CHEMBL6291
ChEBI
CHEBI:38912
UNII
W9A0B5E78O
Nikkaji
J468.443E

Properties

Computed structural properties

XLogP
3
Topological polar surface area
131 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
4
Rotatable bonds
7
Heavy atoms
33

Physicochemical properties

Density
1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
2 O: · H2O: 7.3 mg/mL
form
solid
pka
7.9 · 7.90±0.60(Predicted)
color
orange to red

Safety & regulation

Safety data

wgk
3
Signal word
warning
Symbol(GHS)
GHS07
Storage Class
12 - Non Combustible Liquids
Hazard statements
H302-H315-H319-H335
Precautionary statements
P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

Applications

UsesRo 31-8220 Mesylate is a protein kinase C (PKC) inhibitor.

Suppliers24 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海波以尔化工有限公司[email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]

Additional notes

DefinitionChEBI: Ro 31-8220 is an imidothiocarbamic ester, a member of indoles and a member of maleimides. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is functionally related to a maleimide.

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