5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE
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Identification
- Generic Name
- 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE
- DrugBank Accession Number
- DB07787
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 393.454
Monoisotopic: 393.185255232 - Chemical Formula
- C23H24FN3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 1 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Affected organisms
- 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
- External Links
- PubChem Compound
- 448890
- PubChem Substance
- 99444258
- ChemSpider
- 395554
- BindingDB
- 27714
- ChEMBL
- CHEMBL361054
- ZINC
- ZINC000006579056
- PDBe Ligand
- FRQ
- PDB Entries
- 1uk1
Clinical Trials
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
Property Value Source Water Solubility 0.0249 mg/mL ALOGPS logP 3.66 ALOGPS logP 2.96 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.36 Chemaxon pKa (Strongest Basic) 8.75 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.65 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.12 m3·mol-1 Chemaxon Polarizability 42.82 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9592 Caco-2 permeable - 0.6321 P-glycoprotein substrate Substrate 0.6897 P-glycoprotein inhibitor I Inhibitor 0.9215 P-glycoprotein inhibitor II Non-inhibitor 0.7236 Renal organic cation transporter Inhibitor 0.5998 CYP450 2C9 substrate Non-substrate 0.8451 CYP450 2D6 substrate Non-substrate 0.7643 CYP450 3A4 substrate Substrate 0.561 CYP450 1A2 substrate Non-inhibitor 0.7138 CYP450 2C9 inhibitor Inhibitor 0.5804 CYP450 2D6 inhibitor Non-inhibitor 0.7729 CYP450 2C19 inhibitor Inhibitor 0.5323 CYP450 3A4 inhibitor Inhibitor 0.6406 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7194 Ames test Non AMES toxic 0.6379 Carcinogenicity Non-carcinogens 0.9196 Biodegradation Not ready biodegradable 0.9905 Rat acute toxicity 2.4114 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6674 hERG inhibition (predictor II) Inhibitor 0.7595
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0019000000-8c142fd750f5cf078a06 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-0009000000-66ecd269e075ef32a3e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0129000000-915e9af753ed3b972c1f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-3009000000-1ad6833ee80293392709 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02or-0869000000-83416882ba1360a2ad27 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-5449000000-44ec998750d97a547b65 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.57787 predictedDeepCCS 1.0 (2019) [M+H]+ 194.93587 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.84962 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPoly [ADP-ribose] polymerase 1
- 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
- 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 21:25 / Updated at June 12, 2020 16:52