Identification
- Generic Name
- 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
- DrugBank Accession Number
- DB08058
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one (DB08058)
- Weight
- Average: 380.4154
Monoisotopic: 380.164854141 - Chemical Formula
- C21H21FN4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 3 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.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 phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Phthalazinones
- Alternative Parents
- 2-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Pyridazinones / 1,4-diazepanes / Fluorobenzenes / Aryl fluorides / Vinylogous halides / Tertiary carboxylic acid amides / Heteroaromatic compounds show 9 more
- Substituents
- 1,4-diazepane / 2-halobenzoic acid or derivatives / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzamide / Benzenoid show 27 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
- HGEPGGJUGUMFHT-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
- IUPAC Name
- 4-{[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one
- SMILES
- FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCCNCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11291932
- PubChem Substance
- 99444529
- ChemSpider
- 9466918
- BindingDB
- 27533
- ChEMBL
- CHEMBL380648
- ZINC
- ZINC000003821234
- PDBe Ligand
- KU8
- PDB Entries
- 3c49
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 0.0585 mg/mL ALOGPS logP 1.69 ALOGPS logP 1.44 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 9.98 Chemaxon pKa (Strongest Basic) 8.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 73.8 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 105.43 m3·mol-1 Chemaxon Polarizability 38.81 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 + 0.9916 Blood Brain Barrier + 0.877 Caco-2 permeable - 0.7191 P-glycoprotein substrate Substrate 0.7813 P-glycoprotein inhibitor I Inhibitor 0.8778 P-glycoprotein inhibitor II Non-inhibitor 0.653 Renal organic cation transporter Non-inhibitor 0.5263 CYP450 2C9 substrate Non-substrate 0.8876 CYP450 2D6 substrate Non-substrate 0.6714 CYP450 3A4 substrate Substrate 0.5874 CYP450 1A2 substrate Non-inhibitor 0.7487 CYP450 2C9 inhibitor Inhibitor 0.5084 CYP450 2D6 inhibitor Non-inhibitor 0.576 CYP450 2C19 inhibitor Non-inhibitor 0.669 CYP450 3A4 inhibitor Inhibitor 0.571 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8083 Ames test Non AMES toxic 0.6119 Carcinogenicity Non-carcinogens 0.8361 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5102 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7309 hERG inhibition (predictor II) Inhibitor 0.904
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nad+ adp-ribosyltransferase activity
- 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
- PARP3
- Uniprot ID
- Q9Y6F1
- Uniprot Name
- Poly [ADP-ribose] polymerase 3
- Molecular Weight
- 60069.7 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 21:28 / Updated at June 12, 2020 16:52