NAV

4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one

Identification

Generic Name
4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one
DrugBank Accession Number
DB07151
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 278.3053
Monoisotopic: 278.105527702
Chemical Formula
C17H14N2O2
Synonyms
Not Available
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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
TargetActionsOrganism
USerine/threonine-protein kinase pim-1Not 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 ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Cresols
Direct Parent
Ortho cresols
Alternative Parents
Toluenes / Pyrimidones / 1-hydroxy-2-unsubstituted benzenoids / Hydropyrimidines / Organic carbonic acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 2,5-dihydropyrimidine / Aromatic heteromonocyclic compound / Azacycle / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Hydropyrimidine / Monocyclic benzene moiety / O-cresol
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AZXKZZMGLACNIJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3
IUPAC Name
4-(4-hydroxy-3-methylphenyl)-6-phenyl-2,5-dihydropyrimidin-2-one
SMILES
CC1=CC(=CC=C1O)C1=NC(=O)N=C(C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
46937055
PubChem Substance
99443622
ChemSpider
25056714
ZINC
ZINC000039122795
PDBe Ligand
55E
PDB Entries
3dcv / 3q3b

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 Solubility0.0129 mg/mLALOGPS
logP3.26ALOGPS
logP3.18Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.99Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area62.02 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity80.7 m3·mol-1Chemaxon
Polarizability30.11 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.9489
Caco-2 permeable+0.6047
P-glycoprotein substrateNon-substrate0.647
P-glycoprotein inhibitor INon-inhibitor0.8357
P-glycoprotein inhibitor IINon-inhibitor0.9726
Renal organic cation transporterNon-inhibitor0.6738
CYP450 2C9 substrateNon-substrate0.5694
CYP450 2D6 substrateNon-substrate0.7569
CYP450 3A4 substrateNon-substrate0.5252
CYP450 1A2 substrateInhibitor0.659
CYP450 2C9 inhibitorNon-inhibitor0.5813
CYP450 2D6 inhibitorNon-inhibitor0.9504
CYP450 2C19 inhibitorNon-inhibitor0.6616
CYP450 3A4 inhibitorNon-inhibitor0.8809
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7396
Ames testNon AMES toxic0.6985
CarcinogenicityNon-carcinogens0.8304
BiodegradationNot ready biodegradable0.9824
Rat acute toxicity2.3466 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9593
hERG inhibition (predictor II)Non-inhibitor0.9362
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f8i-0950000000-d20a32ce3a7b6da1f6c8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-d373fb6ef9dd04a85119
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-584fd747f6ec63c855e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0190000000-7a5fb76446d4b4ace03b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0390000000-a618906118310c564015
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0940000000-22ede78372db44e9429a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1950000000-1986fc8b291cfb6a0123
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]-163.46127
predicted
DeepCCS 1.0 (2019)
[M+H]+165.81926
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.94212
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase pim-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
Gene Name
PIM1
Uniprot ID
P11309
Uniprot Name
Serine/threonine-protein kinase pim-1
Molecular Weight
45411.905 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 21:19 / Updated at June 12, 2020 16:52