ADP-597
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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
- ADP-597
- DrugBank Accession Number
- DB12084
- Background
JNJ-38431055 has been used in trials studying the treatment of Diabetes Mellitus, Type 2.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 479.55
Monoisotopic: 479.183854848 - Chemical Formula
- C21H29N5O6S
- Synonyms
- Not Available
- External IDs
- JNJ-38431055
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Piperidinecarboxylic acids and derivatives
- Direct Parent
- Piperidinecarboxylic acids
- Alternative Parents
- Methylpyridines / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Sulfones / Heteroaromatic compounds / Carbamate esters / Azacyclic compounds / Organic oxides show 3 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyridine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Carbamic acid ester / Carbonyl group / Ether / Heteroaromatic compound show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 345354O7AT
- CAS number
- 897732-93-3
- InChI Key
- WPDCHTSXOPUOII-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)
- IUPAC Name
- propan-2-yl 4-({6-[(6-methanesulfonyl-2-methylpyridin-3-yl)amino]-5-methoxypyrimidin-4-yl}oxy)piperidine-1-carboxylate
- SMILES
- COC1=C(NC2=C(C)N=C(C=C2)S(C)(=O)=O)N=CN=C1OC1CCN(CC1)C(=O)OC(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11691484
- PubChem Substance
- 347828390
- ChemSpider
- 9866211
- BindingDB
- 50364559
- ChEMBL
- CHEMBL1951032
- ZINC
- ZINC000038256220
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Type 2 Diabetes Mellitus 3
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 0.059 mg/mL ALOGPS logP 2.05 ALOGPS logP 1.36 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 12.12 Chemaxon pKa (Strongest Basic) 3.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 132.84 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 122.03 m3·mol-1 Chemaxon Polarizability 49.49 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-0019-0000900000-194c82bd8a77fd46af13 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-ca3e3a94bea5dcf3f76d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-0019300000-45011d466ce2eee33a51 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1307900000-cde49b1e5833047b03f1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01si-9774400000-5d4e019e5cee5747272c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-9452200000-687fc87371a445ee744a 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]- 213.714618 predictedDarkChem Lite v0.1.0 [M-H]- 201.7137 predictedDeepCCS 1.0 (2019) [M+H]+ 213.204318 predictedDarkChem Lite v0.1.0 [M+H]+ 204.10927 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.513618 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.02177 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:19 / Updated at June 12, 2020 16:53