sanfetrinem cilexetil

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Ligands
sanfetrinem cilexetil

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).

sanfetrinem cilexetil is commercially available from our sponsors

2D Structure

Physico-chemical Properties

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

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/)