MKC-1

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

Identification

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Name
MKC-1
Accession Number
DB05608
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
ENMD-2076 / ENMD-981693 / R 440 / RO 31-7453 / RO-31-7453
Categories
UNII
DNZ11VPY7Q
CAS number
125313-92-0
Weight
Average: 400.394
Monoisotopic: 400.117155011
Chemical Formula
C22H16N4O4
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

Pharmacology

Indication

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

Pharmacodynamics
Not Available
Mechanism of action
Not Available
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
4484856
BindingDB
2622
ChEMBL
CHEMBL52885

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAgnogenic Myeloid Metaplasia / Haematological Malignancies / Myelodysplasia1
1CompletedTreatmentCancer, Advanced2
1CompletedTreatmentMultiple Myeloma (MM)1
1CompletedTreatmentRelapsed or Refractory Hematological Malignancies1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific2
1, 2CompletedTreatmentCancer, Advanced / Lung Cancer Non-Small Cell Cancer (NSCLC)1
2CompletedTreatmentAdvanced Adult Hepatocellular Carcinoma / Advanced Fibrolamellar Carcinoma1
2CompletedTreatmentAdvanced / Metastatic / Soft Tissue Sarcoma (STS)1
2CompletedTreatmentCancer of the Ovary / Endometrial Cancers1
2CompletedTreatmentCancer of the Ovary / Fallopian Cancer / Malignant Peritoneal Neoplasm1
2CompletedTreatmentCancer, Breast1
2CompletedTreatmentColorectal Cancers1
2CompletedTreatmentMalignant Neoplasm of Pancreas1
2CompletedTreatmentOvarian Clear Cell Carcinoma1
2RecruitingTreatmentTriple Negative Breast Cancer (TNBC)1

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-alkylindole / Indole / Nitroaromatic compound / Maleimide / N-methylpyrrole / Substituted pyrrole / Benzenoid / Carboxylic acid imide / Dicarboximide / Carboxylic acid imide, n-unsubstituted
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on November 18, 2007 11:26 / Updated on May 01, 2019 09:57