NAV

Cycloguanil

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

Identification

Generic Name
Cycloguanil
DrugBank Accession Number
DB14763
Background

Cycloguanil is the active metabolite of proguanil.

Type
Small Molecule
Groups
Approved
Structure
3D
Similar Structures
Weight
Average: 251.715
Monoisotopic: 251.09377318
Chemical Formula
C11H14ClN5
Synonyms
  • CGT
  • Chlorguanide triazine
  • Cycloguanilum
  • Cycloguanyl
External IDs
  • BN-24-10
  • BN2410
  • WR 5473
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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.
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AcetazolamideThe therapeutic efficacy of Cycloguanil can be increased when used in combination with Acetazolamide.
AcetophenazineThe risk or severity of QTc prolongation can be increased when Cycloguanil is combined with Acetophenazine.
AlimemazineThe risk or severity of QTc prolongation can be increased when Cycloguanil is combined with Alimemazine.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Cycloguanil is combined with Ambroxol.
ArtemetherThe risk or severity of QTc prolongation can be increased when Cycloguanil is combined with Artemether.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Cycloguanil embonateTCO0SY4N3D609-78-9LUNRMKZYOGNOTR-UHFFFAOYSA-N

Categories

ATC Codes
P01BB02 — Cycloguanil embonate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazines
Sub Class
Aminotriazines
Direct Parent
Aminotriazines
Alternative Parents
Chlorobenzenes / Aryl chlorides / 1,3,5-triazines / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Imines
show 1 more
Substituents
1,3,5-triazine / Aminotriazine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboximidamide / Chlorobenzene / Guanidine
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
26RM326WVN
CAS number
516-21-2
InChI Key
QMNFFXRFOJIOKZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
IUPAC Name
1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
SMILES
CC1(C)N=C(N)N=C(N)N1C1=CC=C(Cl)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0060974
ChemSpider
8697
BindingDB
18792
ChEBI
135029
ChEMBL
CHEMBL747
ZINC
ZINC000000001233
PDBe Ligand
1CY
Wikipedia
Cycloguanil
PDB Entries
3irm / 3irn / 3um6 / 3um8 / 4kne / 6hnc / 6nnh

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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 Solubility0.246 mg/mLALOGPS
logP1.06ALOGPS
logP1.7Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)16.13Chemaxon
pKa (Strongest Basic)8.18Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity68.84 m3·mol-1Chemaxon
Polarizability25.51 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052r-4390000000-1edd03719f1f4fb87953
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-b5c23e6ab8e247e7c4c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-bf137a8fa699f59b8d9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-5b7cce636d78dda1a96e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9500000000-4a3441a27a359f3794ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8960000000-5d24a1f0fdfeb4645dd4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-6900000000-4fdc829212fc1908bd1e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-bf137a8fa699f59b8d9d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-b5c23e6ab8e247e7c4c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9500000000-4a3441a27a359f3794ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-5b7cce636d78dda1a96e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-6900000000-4fdc829212fc1908bd1e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8960000000-5d24a1f0fdfeb4645dd4
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]-154.5593461
predicted
DarkChem Lite v0.1.0
[M-H]-154.4297461
predicted
DarkChem Lite v0.1.0
[M-H]-161.42249
predicted
DeepCCS 1.0 (2019)
[M-H]-154.5593461
predicted
DarkChem Lite v0.1.0
[M-H]-154.4297461
predicted
DarkChem Lite v0.1.0
[M-H]-161.42249
predicted
DeepCCS 1.0 (2019)
[M+H]+156.0637461
predicted
DarkChem Lite v0.1.0
[M+H]+156.0977461
predicted
DarkChem Lite v0.1.0
[M+H]+163.78049
predicted
DeepCCS 1.0 (2019)
[M+H]+156.0637461
predicted
DarkChem Lite v0.1.0
[M+H]+156.0977461
predicted
DarkChem Lite v0.1.0
[M+H]+163.78049
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.0727461
predicted
DarkChem Lite v0.1.0
[M+Na]+155.0287461
predicted
DarkChem Lite v0.1.0
[M+Na]+169.87363
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.0727461
predicted
DarkChem Lite v0.1.0
[M+Na]+155.0287461
predicted
DarkChem Lite v0.1.0
[M+Na]+169.87363
predicted
DeepCCS 1.0 (2019)

Drug created at May 01, 2019 15:47 / Updated at June 12, 2020 16:53