NU1025
Star1
Identification
- Generic Name
- NU1025
- DrugBank Accession Number
- DB02690
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 176.172
Monoisotopic: 176.05857751 - Chemical Formula
- C9H8N2O2
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- 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
- Hydroxypyrimidines / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- phenols, quinazolines (CHEBI:75399)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X5ZL2C7V9B
- CAS number
- 90417-38-2
- InChI Key
- YJDAOHJWLUNFLX-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
- IUPAC Name
- 8-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one
- SMILES
- CC1=NC2=C(C=CC=C2O)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 63306
- PubChem Substance
- 46508590
- ChemSpider
- 56978
- BindingDB
- 50068774
- ChEBI
- 75399
- ChEMBL
- CHEMBL123904
- ZINC
- ZINC000018145500
- PDBe Ligand
- NU1
- PDB Entries
- 4pax / 4pnm
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 1.04 mg/mL ALOGPS logP 0.48 ALOGPS logP 0.47 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 7.65 Chemaxon pKa (Strongest Basic) 4.11 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 61.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 49.37 m3·mol-1 Chemaxon Polarizability 17.33 Å3 Chemaxon Number of Rings 2 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 + 0.9192 Caco-2 permeable - 0.5865 P-glycoprotein substrate Non-substrate 0.6101 P-glycoprotein inhibitor I Non-inhibitor 0.9303 P-glycoprotein inhibitor II Non-inhibitor 0.9332 Renal organic cation transporter Non-inhibitor 0.9016 CYP450 2C9 substrate Non-substrate 0.6877 CYP450 2D6 substrate Non-substrate 0.7231 CYP450 3A4 substrate Non-substrate 0.5905 CYP450 1A2 substrate Inhibitor 0.9387 CYP450 2C9 inhibitor Inhibitor 0.8546 CYP450 2D6 inhibitor Non-inhibitor 0.7922 CYP450 2C19 inhibitor Inhibitor 0.8887 CYP450 3A4 inhibitor Non-inhibitor 0.9567 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8702 Ames test Non AMES toxic 0.5824 Carcinogenicity Non-carcinogens 0.9467 Biodegradation Not ready biodegradable 0.8048 Rat acute toxicity 2.2054 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.985 hERG inhibition (predictor II) Non-inhibitor 0.9078
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002b-0900000000-0800869a4d4c57c59d5d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-9cc865f6cd73d1837037 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-b41a5398f725f8a0a0ba Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-7ea0b9f47ace18f2440d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-1900000000-9e2ec8ba52dff174b099 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0900000000-9c632e2e44c2d4348ce4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05ec-2900000000-35bca299ea08426dbd5d 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]- 139.9936915 predictedDarkChem Lite v0.1.0 [M-H]- 136.24754 predictedDeepCCS 1.0 (2019) [M+H]+ 140.8246915 predictedDarkChem Lite v0.1.0 [M+H]+ 139.2726 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.8774915 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.30861 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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 June 13, 2005 13:24 / Updated at August 01, 2020 13:45