NAV

DA-6886

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

Identification

Generic Name
DA-6886
DrugBank Accession Number
DB12853
Background

DA-6886 has been used in trials studying the treatment of Irritable Bowel Syndrome.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 406.92
Monoisotopic: 406.1884018
Chemical Formula
C19H27ClN6O2
Synonyms
Not Available
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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 aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzamides
Alternative Parents
3-halobenzoic acids and derivatives / Benzamides / Methoxyanilines / Aminophenyl ethers / Benzoyl derivatives / Anisoles / Phenoxy compounds / Methoxybenzenes / Chlorobenzenes / Alkyl aryl ethers
show 13 more
Substituents
1,2,3-triazole / 3-halobenzoic acid or derivatives / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminobenzamide / Aminophenyl ether / Aniline or substituted anilines / Anisole / Aromatic heteromonocyclic compound
show 32 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
J6388YJ4YR
CAS number
1342815-16-0
InChI Key
AULLTYAISZREAX-UHFFFAOYSA-N
InChI
InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)
IUPAC Name
4-amino-5-chloro-2-methoxy-N-({1-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-yl}methyl)benzamide
SMILES
COC1=CC(N)=C(Cl)C=C1C(=O)NCC1CCN(CCCN2C=CN=N2)CC1

References

General References
Not Available
PubChem Compound
54575171
PubChem Substance
347829012
ChemSpider
52085526
BindingDB
197997
ChEMBL
CHEMBL3950712

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentIrritable Bowel Syndrome (IBS)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
PropertyValueSource
Water Solubility0.209 mg/mLALOGPS
logP1.77ALOGPS
logP1.06Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.5Chemaxon
pKa (Strongest Basic)9.22Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area98.3 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity122.49 m3·mol-1Chemaxon
Polarizability43.52 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/MSsplash10-0a4i-0002900000-f4aa971116c98e9debdb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0107900000-a74cf812a07b29ccaa7d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0019300000-aa3d4219c86d20cd7829
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-4509600000-af93d2abf7445ea7daa8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9328200000-dd11c71f3fea5a79e819
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0543-0924200000-d2e958e98a58f0c8166f
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]-189.18791
predicted
DeepCCS 1.0 (2019)
[M+H]+191.79839
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.15443
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:44 / Updated at June 12, 2020 16:53