cycloguanil   Click here for help

GtoPdb Ligand ID: 10027

PDB Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: Cycloguanil is an antifolate compound and a metabolite of the antimalarial drug proguanil.
The INN-assigned compound is formulated with pamoic acid.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 80
Molecular weight 251.09
XLogP 2.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)N1C(=NC(=NC1(C)C)N)N
Isomeric SMILES Clc1ccc(cc1)N1C(=NC(=NC1(C)C)N)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)
InChI Key QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
International Nonproprietary Names Click here for help
INN number INN
1527 cycloguanil embonate
Database Links Click here for help
CAS Registry No. 516-21-2 (source: Scifinder)
ChEBI CHEBI:135029
ChEMBL Ligand CHEMBL747
DrugCentral Ligand 754
GtoPdb PubChem SID 375973215
PubChem CID 9049
RCSB PDB Ligand 1CY
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Search PubMed clinical trials cycloguanil embonate
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Wikipedia Cycloguanil