solithromycin

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Ligands
solithromycin

GtoPdb Ligand ID: 10859

Synonyms: CEM-101 | CEM101 | compound 3 [PMID: 30258539] | OP-1068 | OP1068 | Solithera | T-4288 | T4288

Comment: Solithromycin is a next-generation oral and intravenous fluoroketolide (macrolide) antibacterial that has activity against Gram-positive and Gram-negative bacteria [2].

solithromycin is commercially available from our sponsors

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	15
Hydrogen bond donors	2
Rotatable bonds	11
Topological polar surface area	197.87
Molecular weight	844.47
XLogP	3.4
No. Lipinski's rules broken	2

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	CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2CCCCn1nnc(c1)c1cccc(c1)N)C)C)(C)OC
Isomeric SMILES	CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2CCCCn1nnc(c1)c1cccc(c1)N)C)C)(C)OC
InChI	InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
InChI Key	IXXFZUPTQVDPPK-ZAWHAJPISA-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/)