NAV

CG-400549

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

Identification

Generic Name
CG-400549
DrugBank Accession Number
DB12347
Background

CG400549 has been used in trials studying the treatment of Skin Infection.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 340.439
Monoisotopic: 340.124548584
Chemical Formula
C19H20N2O2S
Synonyms
Not Available
External IDs
  • CG400549
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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 aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Toluenes
Direct Parent
Aminotoluenes
Alternative Parents
Aniline and substituted anilines / Pyridinones / Dihydropyridines / Alkyl aryl ethers / Vinylogous esters / Thiophenes / Heteroaromatic compounds / Lactams / Azacyclic compounds / Primary amines
show 2 more
Substituents
Alkyl aryl ether / Amine / Aminotoluene / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Dihydropyridine / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4X6T64D64X
CAS number
934628-27-0
InChI Key
YCLREGRRHGLOAK-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
IUPAC Name
1-[(3-amino-2-methylphenyl)methyl]-4-[2-(thiophen-2-yl)ethoxy]-1,2-dihydropyridin-2-one
SMILES
CC1=C(CN2C=CC(OCCC3=CC=CS3)=CC2=O)C=CC=C1N

References

General References
Not Available
PubChem Compound
11844916
PubChem Substance
347828603
ChemSpider
10019391
BindingDB
231620
ChEMBL
CHEMBL488937
ZINC
ZINC000016696900
PDBe Ligand
PT6
PDB Entries
4cv0 / 4cv1 / 4cv2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentSkin Infections1
1CompletedTreatmentHealthy Volunteers (HV)2

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 Solubility0.00718 mg/mLALOGPS
logP3.57ALOGPS
logP3.29Chemaxon
logS-4.7ALOGPS
pKa (Strongest Basic)4.01Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.56 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity100.31 m3·mol-1Chemaxon
Polarizability36.47 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/MSsplash10-0006-0209000000-cbc8ddca4e72e843bd7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-6039000000-9744698d01b7d5703ee3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0549000000-d9666254fe14271719a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-1290000000-1d438b7d03e192dab7eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-1900000000-a822b90b3b55bb0f6081
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07es-2920000000-89bc05de70513515d535
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]-184.0423046
predicted
DarkChem Lite v0.1.0
[M-H]-170.24893
predicted
DeepCCS 1.0 (2019)
[M+H]+184.6387046
predicted
DarkChem Lite v0.1.0
[M+H]+172.60693
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.4347046
predicted
DarkChem Lite v0.1.0
[M+Na]+179.37242
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:02 / Updated at June 12, 2020 16:53