NAV

CE-326597

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

Identification

Generic Name
CE-326597
DrugBank Accession Number
DB12694
Background

CE-326,597 has been used in trials studying the treatment of Obesity.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 594.719
Monoisotopic: 594.274324359
Chemical Formula
C37H34N6O2
Synonyms
Not Available
External IDs
  • CE-326,597
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Triazoles
Direct Parent
Phenyl-1,2,4-triazoles
Alternative Parents
Triazolodiazepines / Alpha amino acids and derivatives / 3-alkylindoles / 1,4-diazepines / Substituted pyrroles / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds / Lactams / Azacyclic compounds
show 4 more
Substituents
3-alkylindole / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1FGZ6L9SF2
CAS number
870615-40-0
InChI Key
UBNMGTSDHSQBEL-PMERELPUSA-N
InChI
InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
IUPAC Name
N-benzyl-2-[(7S)-7-[(1H-indol-3-yl)methyl]-8-oxo-3-phenyl-2,4,5,9-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaen-9-yl]-N-(propan-2-yl)acetamide
SMILES
CC(C)N(CC1=CC=CC=C1)C(=O)CN1C2=CC=CC=C2N2C(=NN=C2C2=CC=CC=C2)[C@H](CC2=CNC3=CC=CC=C23)C1=O

References

General References
Not Available
PubChem Compound
52949124
PubChem Substance
347828895
ChemSpider
26362286
BindingDB
50329179
ChEMBL
CHEMBL1269258

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentTreatment Of Obesity / Weight Management1
1CompletedTreatmentObesity1

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 Solubility0.00105 mg/mLALOGPS
logP5.12ALOGPS
logP5.98Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)15.88Chemaxon
pKa (Strongest Basic)1.57Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area87.12 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity197.28 m3·mol-1Chemaxon
Polarizability65.48 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0002-1200090000-ca71d574d14fa215876b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-4600970000-a77eae32b2a8dc426599
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pba-3900650000-221a1e12b1c04cdacfc6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2600590000-73fdae6ee9019d84c566
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0avi-1200910000-55221f07e48576e8d9c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-1941510000-42c2bbd05afa577db893
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.99883
predicted
DeepCCS 1.0 (2019)
[M+H]+221.82372
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.42952
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:39 / Updated at June 12, 2020 16:53