sanfetrinem cilexetil   Click here for help

GtoPdb Ligand ID: 13812

Synonyms: GV118819
Compound class: Synthetic organic
Comment: Sanfetrinem cilexetil is the orally bioavailable prodrug of sanfetrinem [1]. It is under clinical development as a treatment for tuberculosis (TB).
2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

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.

✖
Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 111.6
Molecular weight 451.51
XLogP 2.69
No. Lipinski's rules broken 0

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
Click here for help

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/)

✖
Canonical SMILES C[C@H]([C@@H]1[C@H]2[C@H]3CCC[C@@H](C3=C(C(=O)OC(C)OC(=O)OC4CCCCC4)N2C1=O)OC)O
Isomeric SMILES C[C@H]([C@@H]1[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)OC(C)OC(=O)OC4CCCCC4)OC)O
InChI InChI=1S/C23H33NO8/c1-12(25)17-19-15-10-7-11-16(29-3)18(15)20(24(19)21(17)26)22(27)30-13(2)31-23(28)32-14-8-5-4-6-9-14/h12-17,19,25H,4-11H2,1-3H3/t12-,13?,15+,16+,17-,19-/m1/s1
InChI Key QFEICXCLIGZEJB-IRVPUMQPSA-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/)

For advanced searching click here to open chemical structure editor

Similar Ligands Click here for help
olivanic acid
Click here for ligand page
benapenem
Click here for ligand page
panipenem
Click here for ligand page
doripenem
Click here for ligand page
biapenem
Click here for ligand page
E-1010 free base
Click here for ligand page
Sch 29482
Click here for ligand page
CGP-31608
Click here for ligand page
ertapenem
Click here for ligand page
tomopenem
Click here for ligand page
tebipenem pivoxil
Click here for ligand page
tacapenem
Click here for ligand page
sulopenem
Click here for ligand page
sanfetrinem
Click here for ligand page
ritipenem
Click here for ligand page
razupenem
Click here for ligand page
meropenem
Click here for ligand page
lenapenem
Click here for ligand page
imipenem
Click here for ligand page
faropenem
Click here for ligand page