DEBIO-1347
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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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- 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 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
- External Links
- PubChem Compound
- 66555680
- PubChem Substance
- 347829055
- ChemSpider
- 34450878
- BindingDB
- 50197683
- ChEMBL
- CHEMBL3907479
- ZINC
- ZINC000098209140
- PDBe Ligand
- LWJ
- PDB Entries
- 5b7v
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Terminated Treatment Solid Tumors 1
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 0.0172 mg/mL ALOGPS logP 3.18 ALOGPS logP 2.86 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 12.18 Chemaxon pKa (Strongest Basic) 6.83 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 105.38 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 103.26 m3·mol-1 Chemaxon Polarizability 39.62 Å3 Chemaxon Number of Rings 5 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 splash10-0a4i-0009000000-966dfa86942b1ee04747 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-808cd20a22c3d8d7ea28 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-ed490221b3f9804d6aed Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0009000000-96d99e3d089e28bb5cc0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1923000000-6095faa6fabcde780de8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-066r-1932000000-f481515d0bf1a6c388bc 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]- 177.3845 predictedDeepCCS 1.0 (2019) [M+H]+ 179.74251 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.39333 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:08 / Updated at June 12, 2020 16:53