ADP-597

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

Reduce drug development failure rates
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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
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
PubChem Compound
11691484
PubChem Substance
347828390
ChemSpider
9866211
BindingDB
50364559
ChEMBL
CHEMBL1951032
ZINC
ZINC000038256220

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentType 2 Diabetes Mellitus3

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 Solubility0.059 mg/mLALOGPS
logP2.05ALOGPS
logP1.36Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.12Chemaxon
pKa (Strongest Basic)3.58Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area132.84 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity122.03 m3·mol-1Chemaxon
Polarizability49.49 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-0019-0000900000-194c82bd8a77fd46af13
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-ca3e3a94bea5dcf3f76d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0019300000-45011d466ce2eee33a51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1307900000-cde49b1e5833047b03f1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01si-9774400000-5d4e019e5cee5747272c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-9452200000-687fc87371a445ee744a
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]-213.714618
predicted
DarkChem Lite v0.1.0
[M-H]-201.7137
predicted
DeepCCS 1.0 (2019)
[M+H]+213.204318
predicted
DarkChem Lite v0.1.0
[M+H]+204.10927
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.513618
predicted
DarkChem Lite v0.1.0
[M+Na]+210.02177
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:19 / Updated at June 12, 2020 16:53