This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Derenofylline
- DrugBank Accession Number
- DB12446
- Background
Derenofylline has been used in trials studying the treatment of Congestive Heart Failure and Acute Decompensated Heart Failure; Renal Dysfunction.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Derenofylline (DB12446)
- Weight
- Average: 308.385
Monoisotopic: 308.16371128 - Chemical Formula
- C18H20N4O
- Synonyms
- Derenofylline
- External IDs
- SLV-320
- SLV320
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyrimidines
- Sub Class
- Pyrrolo[2,3-d]pyrimidines
- Direct Parent
- Pyrrolo[2,3-d]pyrimidines
- Alternative Parents
- Secondary alkylarylamines / Cyclohexanols / Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Pyrroles / Heteroaromatic compounds / Cyclic alcohols and derivatives / Azacyclic compounds / Organopnictogen compounds show 1 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Cyclic alcohol / Cyclohexanol / Heteroaromatic compound / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O1Q96UZ63W
- CAS number
- 251945-92-3
- InChI Key
- RBZNJGHIKXAKQE-HDJSIYSDSA-N
- InChI
- InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14-
- IUPAC Name
- (1r,4r)-4-({2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)cyclohexan-1-ol
- SMILES
- O[C@H]1CC[C@@H](CC1)NC1=C2C=CNC2=NC(=N1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Congestive Heart Failure (CHF) 1 2 Terminated Treatment Acute Decompensated Heart Failure; Renal Dysfunction 1 Not Available Terminated Not Available Congestive Heart Failure (CHF) 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 0.0509 mg/mL ALOGPS logP 3.7 ALOGPS logP 3.41 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 13.5 Chemaxon pKa (Strongest Basic) 6.82 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.83 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.36 m3·mol-1 Chemaxon Polarizability 34.72 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 22:25 / Updated at February 21, 2021 18:53