NAV

MKC-1

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
MKC-1
DrugBank Accession Number
DB05608
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 400.394
Monoisotopic: 400.117155011
Chemical Formula
C22H16N4O4
Synonyms
Not Available
External IDs
  • RO 31-7453
  • RO-31-7453
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Pharmacology

Indication

Investigated for use/treatment in breast cancer, leukemia (unspecified), lung cancer, and solid tumors.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 / Nitroaromatic compounds / Maleimides / Benzenoids / N-methylpyrroles / Pyrrolines / Dicarboximides / Heteroaromatic compounds / N-unsubstituted carboxylic acid imides / Propargyl-type 1,3-dipolar organic compounds
show 7 more
Substituents
Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / C-nitro compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Dicarboximide
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
DNZ11VPY7Q
CAS number
125313-92-0
InChI Key
OVSKGTONMLKNPZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)
IUPAC Name
3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
SMILES
CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC(=CC=C12)[N+]([O-])=O

References

General References
Not Available
Human Metabolome Database
HMDB0254796
ChemSpider
4484856
BindingDB
2622
ChEMBL
CHEMBL52885
ZINC
ZINC000000602485

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBreast Cancer1
2CompletedTreatmentColorectal Cancer1
2CompletedTreatmentEndometrial Cancer / Ovarian Cancer1
2CompletedTreatmentPancreatic Cancer1
1CompletedTreatmentAdvanced Malignant Neoplasm1

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 Solubility0.0373 mg/mLALOGPS
logP3.67ALOGPS
logP3.29Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.71Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area99.17 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity110.54 m3·mol-1Chemaxon
Polarizability41.11 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0ufr-0319100000-f22b0da96a42101610be
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]-208.6038048
predicted
DarkChem Lite v0.1.0
[M-H]-188.90749
predicted
DeepCCS 1.0 (2019)
[M+H]+209.1098048
predicted
DarkChem Lite v0.1.0
[M+H]+191.26549
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.4089048
predicted
DarkChem Lite v0.1.0
[M+Na]+197.35866
predicted
DeepCCS 1.0 (2019)

Drug created at November 18, 2007 18:26 / Updated at September 05, 2022 12:50