2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone
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Identification
- Generic Name
- 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone
- DrugBank Accession Number
- DB03072
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 377.4546
Monoisotopic: 377.19034061 - Chemical Formula
- C23H24FN3O
- 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 / Fluorobenzenes / Aralkylamines / Hydropyridines / Aryl fluorides / Heteroaromatic compounds / Trialkylamines / Lactams / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene / Halobenzene / Heteroaromatic compound 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
- LOFDUAJQRUYHBR-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
- IUPAC Name
- 2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-8-methyl-3,4-dihydroquinazolin-4-one
- SMILES
- CC1=CC=CC2=C1N=C(CCCN1CCC(=CC1)C1=CC=C(F)C=C1)NC2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448889
- PubChem Substance
- 46504692
- ChemSpider
- 395553
- BindingDB
- 27709
- ChEMBL
- CHEMBL401843
- ZINC
- ZINC000005892749
- PDBe Ligand
- FRM
- PDB Entries
- 1uk0
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 0.0126 mg/mL ALOGPS logP 3.89 ALOGPS logP 3.81 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.98 Chemaxon pKa (Strongest Basic) 8.79 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 44.7 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 113.01 m3·mol-1 Chemaxon Polarizability 42.19 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9479 Caco-2 permeable - 0.6097 P-glycoprotein substrate Substrate 0.8189 P-glycoprotein inhibitor I Inhibitor 0.9026 P-glycoprotein inhibitor II Inhibitor 0.5406 Renal organic cation transporter Inhibitor 0.5927 CYP450 2C9 substrate Non-substrate 0.7997 CYP450 2D6 substrate Non-substrate 0.5831 CYP450 3A4 substrate Substrate 0.6681 CYP450 1A2 substrate Non-inhibitor 0.5877 CYP450 2C9 inhibitor Inhibitor 0.6431 CYP450 2D6 inhibitor Non-inhibitor 0.7782 CYP450 2C19 inhibitor Non-inhibitor 0.5644 CYP450 3A4 inhibitor Non-inhibitor 0.5789 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8416 Ames test Non AMES toxic 0.5943 Carcinogenicity Non-carcinogens 0.9334 Biodegradation Not ready biodegradable 0.9974 Rat acute toxicity 2.8365 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6994 hERG inhibition (predictor II) Inhibitor 0.7948
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-07e4a6f38286e3149ce4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-749d9d224c48c2eaa44f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0019000000-0945f9bb75281ca635a8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-2f1c6598696b96dfad19 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0955000000-83d75be05c6df22522b6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxv-2934000000-01b72f139c4ff336853f 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]- 181.28941 predictedDeepCCS 1.0 (2019) [M+H]+ 183.6474 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.41869 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52