5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE

Identification

Name
5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE
Accession Number
DB07787
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 393.454
Monoisotopic: 393.185255232
Chemical Formula
C23H24FN3O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolines
Alternative Parents
Pyrimidones / Aryl fluorides / Benzene and substituted derivatives / Hydropyridines / Vinylogous halides / Vinylogous amides / Heteroaromatic compounds / Ureas / Trialkylamines / Lactams
show 6 more
Substituents
Amine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydropyridine / Lactam
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PNPFDRCIGCUCMN-UHFFFAOYSA-N
InChI
InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)
IUPAC Name
5-fluoro-1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
SMILES
FC1=C2C(=O)NC(=O)N(CCCCN3CCC(=CC3)C3=CC=CC=C3)C2=CC=C1

References

General References
Not Available
PubChem Compound
448890
PubChem Substance
99444258
ChemSpider
395554
BindingDB
27714
ChEMBL
CHEMBL361054
ZINC
ZINC000006579056
PDBe Ligand
FRQ
PDB Entries
1uk1

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 Solubility0.0249 mg/mLALOGPS
logP3.66ALOGPS
logP2.96ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)8.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.65 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.12 m3·mol-1ChemAxon
Polarizability42.83 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9592
Caco-2 permeable-0.6321
P-glycoprotein substrateSubstrate0.6897
P-glycoprotein inhibitor IInhibitor0.9215
P-glycoprotein inhibitor IINon-inhibitor0.7236
Renal organic cation transporterInhibitor0.5998
CYP450 2C9 substrateNon-substrate0.8451
CYP450 2D6 substrateNon-substrate0.7643
CYP450 3A4 substrateSubstrate0.561
CYP450 1A2 substrateNon-inhibitor0.7138
CYP450 2C9 inhibitorInhibitor0.5804
CYP450 2D6 inhibitorNon-inhibitor0.7729
CYP450 2C19 inhibitorInhibitor0.5323
CYP450 3A4 inhibitorInhibitor0.6406
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7194
Ames testNon AMES toxic0.6379
CarcinogenicityNon-carcinogens0.9196
BiodegradationNot ready biodegradable0.9905
Rat acute toxicity2.4114 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6674
hERG inhibition (predictor II)Inhibitor0.7595
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

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP1
Uniprot ID
P09874
Uniprot Name
Poly [ADP-ribose] polymerase 1
Molecular Weight
113082.945 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. [PubMed:10592235]

Drug created on September 15, 2010 15:25 / Updated on June 12, 2020 10:52

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