BAY-876

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

Identification

Generic Name
BAY-876
DrugBank Accession Number
DB16758
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 496.426
Monoisotopic: 496.127086431
Chemical Formula
C24H16F4N6O2
Synonyms
  • BAY 876
  • BAY876

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
1799753-84-6
InChI Key
BKLJDIJJOOQUFG-UHFFFAOYSA-N
InChI
InChI=1S/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)
IUPAC Name
N4-{1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}-7-fluoroquinoline-2,4-dicarboxamide
SMILES
CC1=C(NC(=O)C2=CC(=NC3=C2C=CC(F)=C3)C(N)=O)C(=NN1CC1=CC=C(C=C1)C#N)C(F)(F)F

References

General References
Not Available
ChemSpider
58172613
BindingDB
50514308
ChEMBL
CHEMBL4448899
ZINC
ZINC000521836459

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00319 mg/mLALOGPS
logP3.67ALOGPS
logP4.07Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.47Chemaxon
pKa (Strongest Basic)-0.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area126.69 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity134.42 m3·mol-1Chemaxon
Polarizability44.08 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-000t-0000900000-03b32a9bfa096de46c05
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0010900000-6614a6311e3966a903a1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7k-0100900000-28620b41896e62ae77c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8d-3001900000-3f322b949a419c3d9fe8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-008a-0300900000-5244d4634d773fdb0ea7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-1319600000-942807921dfea7e54b32
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at February 24, 2022 20:58 / Updated at April 01, 2022 20:23