Daniquidone

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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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
71750
PubChem Substance
347828979
ChemSpider
64793
BindingDB
50037511
ChEMBL
CHEMBL114283
ZINC
ZINC000000003827
PharmGKB
PA166119201

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentNeoplasm1

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
PropertyValueSource
Water Solubility0.15 mg/mLALOGPS
logP1.58ALOGPS
logP1.9Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)13.45Chemaxon
pKa (Strongest Basic)5.76Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.69 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity76.21 m3·mol-1Chemaxon
Polarizability26.79 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-b9820a585c3cf7e7bf68
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-d1cc611ed6a2f2427cdb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-b9820a585c3cf7e7bf68
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-7e051bee35c036574841
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-1490000000-a68c5e9fae63f72e1f21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-4c3819887d7feff49724
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.7574553
predicted
DarkChem Lite v0.1.0
[M-H]-154.84196
predicted
DeepCCS 1.0 (2019)
[M+H]+167.1953553
predicted
DarkChem Lite v0.1.0
[M+H]+157.21336
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.6063553
predicted
DarkChem Lite v0.1.0
[M+Na]+163.2931
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:22 / Updated at February 21, 2021 18:53