This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
DEBIO-1347
DrugBank Accession Number
DB12903
Background

Ch5183284 has been used in trials studying the treatment of Solid Tumours.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 356.389
Monoisotopic: 356.138559159
Chemical Formula
C20H16N6O
Synonyms
Not Available
External IDs
  • CH-5183284
  • CH5183284

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 indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolecarboxylic acids and derivatives
Direct Parent
Indolecarboxylic acids and derivatives
Alternative Parents
Indoles / Benzimidazoles / Aryl ketones / Substituted pyrroles / Benzenoids / Vinylogous amides / Pyrazoles / Imidazoles / Heteroaromatic compounds / Azacyclic compounds
show 3 more
Substituents
Amine / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
NR9ZYH80Z8
CAS number
1265229-25-1
InChI Key
BEMNJULZEQTDJY-UHFFFAOYSA-N
InChI
InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)
IUPAC Name
4-(1H-indole-2-carbonyl)-1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-pyrazol-5-amine
SMILES
CC1=NC2=CC=C(C=C2N1)N1N=CC(C(=O)C2=CC3=CC=CC=C3N2)=C1N

References

General References
Not Available
PubChem Compound
66555680
PubChem Substance
347829055
ChemSpider
34450878
BindingDB
50197683
ChEMBL
CHEMBL3907479
ZINC
ZINC000098209140
PDBe Ligand
LWJ
PDB Entries
5b7v

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentSolid Tumors1

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 Solubility0.0172 mg/mLALOGPS
logP3.18ALOGPS
logP2.86ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)6.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.38 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity103.26 m3·mol-1ChemAxon
Polarizability39.62 Å3ChemAxon
Number of Rings5ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created at October 21, 2016 01:08 / Updated at June 12, 2020 16:53