NAV

(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime

Identification

Generic Name
(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
DrugBank Accession Number
DB08553
Background

(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1h-pyrazol-4-yl)-2,3-dihydro-1h-inden-1-one oxime is a solid. This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. It targets the protein serine/threonine-protein kinase B-raf.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 373.4509
Monoisotopic: 373.190260383
Chemical Formula
C22H23N5O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase B-rafNot 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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Indanes
Sub Class
Not Available
Direct Parent
Indanes
Alternative Parents
Pyridines and derivatives / Piperidines / Pyrazoles / Ketoximes / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxygen compounds / Hydrocarbon derivatives
Substituents
Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Indane / Ketoxime / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KWEFZSZCLBHIEQ-YYADALCUSA-N
InChI
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
IUPAC Name
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine
SMILES
O\N=C1/CCC2=CC(=CC=C12)C1=CN(N=C1C1=CC=NC=C1)C1CCNCC1

References

General References
Not Available
PubChem Compound
11653652
PubChem Substance
99445024
ChemSpider
9828390
BindingDB
50006650
ChEMBL
CHEMBL526479
ZINC
ZINC000039110119
PDBe Ligand
SM5
PDB Entries
3d4q / 3omv

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 Solubility0.0387 mg/mLALOGPS
logP2.39ALOGPS
logP1.14Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)7.42Chemaxon
pKa (Strongest Basic)10.12Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.33 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity120.35 m3·mol-1Chemaxon
Polarizability41.93 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.993
Blood Brain Barrier+0.9283
Caco-2 permeable-0.5819
P-glycoprotein substrateSubstrate0.6194
P-glycoprotein inhibitor INon-inhibitor0.6358
P-glycoprotein inhibitor IIInhibitor0.6311
Renal organic cation transporterInhibitor0.622
CYP450 2C9 substrateNon-substrate0.7101
CYP450 2D6 substrateNon-substrate0.7173
CYP450 3A4 substrateNon-substrate0.5384
CYP450 1A2 substrateInhibitor0.67
CYP450 2C9 inhibitorNon-inhibitor0.6444
CYP450 2D6 inhibitorNon-inhibitor0.755
CYP450 2C19 inhibitorNon-inhibitor0.6576
CYP450 3A4 inhibitorNon-inhibitor0.6395
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6793
Ames testAMES toxic0.5606
CarcinogenicityNon-carcinogens0.8004
BiodegradationNot ready biodegradable0.9937
Rat acute toxicity2.5303 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6295
hERG inhibition (predictor II)Inhibitor0.7564
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/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

Targets

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Details1. Serine/threonine-protein kinase B-raf
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Protein kinase involved in the transduction of mitogenic signals from the cell membrane to the nucleus. May play a role in the postsynaptic responses of hippocampal neuron. Phosphorylates MAP2K1, a...
Gene Name
BRAF
Uniprot ID
P15056
Uniprot Name
Serine/threonine-protein kinase B-raf
Molecular Weight
84436.135 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]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52