Daniquidone
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Daniquidone
- DrugBank Accession Number
- DB12804
- Background
Daniquidone has been used in trials studying the treatment of Neoplasms.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 249.273
Monoisotopic: 249.090211986 - Chemical Formula
- C15H11N3O
- Synonyms
- Batracylin
- Daniquidone
- External IDs
- BAY H 2049
- NSC-320846
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 indoloquinazolines. These are polycyclic aromatic compounds containing an indole fused to a quinazoline. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Quinazoline is a heterocyclic compound consisting of two fused six-membered simple aromatic rings, a benzene ring and a pyrimidine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Indoloquinazolines
- Alternative Parents
- Quinazolinamines / Isoindolones / Isoindoles / Indoles / Benzenoids / Amino acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Carboxamidines / Azacyclic compounds / Primary amines show 4 more
- Substituents
- Amidine / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid amidine / Carboxylic acid derivative / Hydrocarbon derivative / Indole show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E780TX33D2
- CAS number
- 67199-66-0
- InChI Key
- SRIOCKJKFXAKHK-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2
- IUPAC Name
- 8-amino-10H,12H-isoindolo[1,2-b]quinazolin-12-one
- SMILES
- NC1=CC=C2N=C3N(CC2=C1)C(=O)C1=CC=CC=C31
References
- General References
- Not Available
- External Links
- PubChem Compound
- 71750
- PubChem Substance
- 347828979
- ChemSpider
- 64793
- BindingDB
- 50037511
- ChEMBL
- CHEMBL114283
- ZINC
- ZINC000000003827
- PharmGKB
- PA166119201
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.15 mg/mL ALOGPS logP 1.58 ALOGPS logP 1.9 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 13.45 Chemaxon pKa (Strongest Basic) 5.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 76.21 m3·mol-1 Chemaxon Polarizability 26.79 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-b9820a585c3cf7e7bf68 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-d1cc611ed6a2f2427cdb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-b9820a585c3cf7e7bf68 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-7e051bee35c036574841 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-1490000000-a68c5e9fae63f72e1f21 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-4c3819887d7feff49724 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]- 165.7574553 predictedDarkChem Lite v0.1.0 [M-H]- 154.84196 predictedDeepCCS 1.0 (2019) [M+H]+ 167.1953553 predictedDarkChem Lite v0.1.0 [M+H]+ 157.21336 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.6063553 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.2931 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:22 / Updated at February 21, 2021 18:53