NAV

Bisindolylmaleimide VIII

Identification

Generic Name
Bisindolylmaleimide VIII
DrugBank Accession Number
DB01946
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 398.4571
Monoisotopic: 398.174275968
Chemical Formula
C24H22N4O2
Synonyms
Not Available
External IDs
  • RO 31-7549
  • RO-31-7549
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMyotonin-protein kinaseNot AvailableHumans
U3-phosphoinositide-dependent protein kinase 1Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
N-alkylindoles
Direct Parent
N-alkylindoles
Alternative Parents
Indoles / Maleimides / N-methylpyrroles / Benzenoids / Pyrrolines / N-unsubstituted carboxylic acid imides / Heteroaromatic compounds / Dicarboximides / Amino acids and derivatives / Azacyclic compounds
show 5 more
Substituents
Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Dicarboximide
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Y6197FQK8I
CAS number
125313-65-7
InChI Key
UQHKJRCFSLMWIA-UHFFFAOYSA-N
InChI
InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
IUPAC Name
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
SMILES
CN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2

References

General References
Not Available
PubChem Compound
2403
PubChem Substance
46508045
ChemSpider
2310
BindingDB
2695
ChEMBL
CHEMBL269264
ZINC
ZINC000002011710
PDBe Ligand
BI8
PDB Entries
1uvr / 2vd5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0318 mg/mLALOGPS
logP3.25ALOGPS
logP1.69Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.61Chemaxon
pKa (Strongest Basic)10.41Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.05 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity117.04 m3·mol-1Chemaxon
Polarizability43.82 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9231
Caco-2 permeable-0.6012
P-glycoprotein substrateSubstrate0.6285
P-glycoprotein inhibitor INon-inhibitor0.6712
P-glycoprotein inhibitor IINon-inhibitor0.6959
Renal organic cation transporterNon-inhibitor0.516
CYP450 2C9 substrateNon-substrate0.853
CYP450 2D6 substrateNon-substrate0.7704
CYP450 3A4 substrateSubstrate0.5749
CYP450 1A2 substrateInhibitor0.6279
CYP450 2C9 inhibitorNon-inhibitor0.5999
CYP450 2D6 inhibitorNon-inhibitor0.7923
CYP450 2C19 inhibitorNon-inhibitor0.652
CYP450 3A4 inhibitorInhibitor0.9262
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5865
Ames testNon AMES toxic0.672
CarcinogenicityNon-carcinogens0.9064
BiodegradationNot ready biodegradable0.9866
Rat acute toxicity2.7351 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9495
hERG inhibition (predictor II)Inhibitor0.7629
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-548517a89e8d05cbc7fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-03d551d2023982284b54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2009000000-8d34d12f2304977adc96
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-0009000000-053007259beb1dad21d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01x3-0339000000-65b180bc6d862ea295a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xu-1029000000-bf55509fd28c93b05fee
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.2243298
predicted
DarkChem Lite v0.1.0
[M-H]-188.87975
predicted
DeepCCS 1.0 (2019)
[M+H]+205.5073298
predicted
DarkChem Lite v0.1.0
[M+H]+191.23775
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.2129298
predicted
DarkChem Lite v0.1.0
[M+Na]+198.07213
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Myotonin-protein kinase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Non-receptor serine/threonine protein kinase which is necessary for the maintenance of skeletal muscle structure and function. May play a role in myocyte differentiation and survival by regulating ...
Gene Name
DMPK
Uniprot ID
Q09013
Uniprot Name
Myotonin-protein kinase
Molecular Weight
69384.5 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. 3-phosphoinositide-dependent protein kinase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as a master kinase, phosphorylating and activating a subgroup of the AGC family of protein kinases. Its targets include: protein kinase B (PKB/AKT1, PKB/AKT2, PKB...
Gene Name
PDPK1
Uniprot ID
O15530
Uniprot Name
3-phosphoinositide-dependent protein kinase 1
Molecular Weight
63151.305 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52