NAV

ENMD-981693

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

Identification

Generic Name
ENMD-981693
DrugBank Accession Number
DB16891
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 375.48
Monoisotopic: 375.217143833
Chemical Formula
C21H25N7
Synonyms
  • (E)-N-(5-Methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-styrylpyrimidin-4-amine
  • ENMD-2076 free base
External IDs
  • ENMD 981693
  • R-440
  • RO-317453
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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
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
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
ENMD-2076KXQ762CQTH1453868-32-0KGWWHPZQLVVAPT-STTJLUEPSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
J6U9WP10T7
CAS number
934353-76-1
InChI Key
BLQYVHBZHAISJM-CMDGGOBGSA-N
InChI
InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
IUPAC Name
N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine
SMILES
CN1CCN(CC1)C1=CC(NC2=NNC(C)=C2)=NC(\C=C\C2=CC=CC=C2)=N1

References

General References
Not Available
ChemSpider
13169969
ChEMBL
CHEMBL482968
ZINC
ZINC000034885047
PDBe Ligand
J3A
PDB Entries
6eas

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAdvanced Adult Hepatocellular Carcinoma / Advanced Fibrolamellar Carcinoma1
2CompletedTreatmentAdvanced / Metastatic / Soft Tissue Sarcoma1
2CompletedTreatmentFallopian Tube Cancer / Ovarian Cancer / Peritoneal Cancer1
2CompletedTreatmentMalignant Ovarian Clear Cell Tumor1
2CompletedTreatmentTriple-Negative Breast Cancer1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0338 mg/mLALOGPS
logP3.74ALOGPS
logP4.83Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)13.07Chemaxon
pKa (Strongest Basic)7.33Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area72.97 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity116.51 m3·mol-1Chemaxon
Polarizability43.37 Å3Chemaxon
Number of Rings4Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-323454b8af21dc58186c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-561feb4e192cfb1a261b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-cdb9313e563b5057bd33
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xu-0039000000-602984316b8535dc512e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0691-0029000000-e040f020e0846d495675
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2349000000-4b77bde9bf76dfc7439e
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]-219.07944
predicted
DarkChem Lite v0.1.0
[M+H]+220.34664
predicted
DarkChem Lite v0.1.0
[M+Na]+219.80354
predicted
DarkChem Lite v0.1.0

Drug created at July 28, 2022 20:46 / Updated at September 28, 2023 05:47