clofoctol   Click here for help

GtoPdb Ligand ID: 12926

Synonyms: Gramplus® | Octofene®
Approved drug
clofoctol is an approved drug
Compound class: Synthetic organic
Comment: Clofoctol is an antibacterial compound that exhibits bacteriostatic activity against Gram-positive organisms, including common respiratory tract pathogens.

clofoctol is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 20.23
Molecular weight 365.34
XLogP 6.58
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CC(C)(C)CC(C)(C)C1=CC=C(C(=C1)CC2=CC=C(C=C2Cl)Cl)O
Isomeric SMILES CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl
InChI InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
InChI Key HQVZOORKDNCGCK-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes.
IUPAC Name Click here for help
2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
International Nonproprietary Names Click here for help
INN number INN
4126 clofoctol
Synonyms Click here for help
Gramplus® | Octofene®
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Clofoctol
Other databases
CAS Registry No. 37693-01-9 (source: Scifinder)
ChEBI CHEBI:108581
ChEMBL Ligand CHEMBL1476605
DrugBank Ligand DB13237
DrugCentral Ligand 3109
GtoPdb PubChem SID 485206047
PubChem CID 2799
Search Google for chemical match using the InChIKey HQVZOORKDNCGCK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HQVZOORKDNCGCK
Search PubMed clinical trials clofoctol
Search PubMed titles clofoctol
Search PubMed titles/abstracts clofoctol
UniChem Compound Search for chemical match using the InChIKey HQVZOORKDNCGCK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HQVZOORKDNCGCK-UHFFFAOYSA-N

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MedChemExpress
Clofoctol (links to external site)
Cat. No. HY-B1150