Synonyms: DNV-3837 | DNV3837 | MCB-3837 | MCB3837
Comment: Oxaquin (DNV3837) is a fluoroquinolone-oxazolidinone antibacterial, with Gram-negative activity. It was developed by Morphochem/Evotec for the treatment of C. difficile infections.
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
12
|
Hydrogen bond donors
|
4
|
Rotatable bonds
|
12
|
Topological polar surface area
|
206.98
|
Molecular weight
|
706.19
|
XLogP
|
3.82
|
No. Lipinski's rules broken
|
2
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)OCC1(CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1)OP(=O)(O)O
|
Isomeric SMILES
|
CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)OCC1(CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1)OP(=O)(O)O
|
InChI
|
InChI=1S/C31H33F2N4O11P/c1-17(38)34-13-20-14-37(30(42)47-20)19-4-5-27(24(33)10-19)46-16-31(48-49(43,44)45)6-8-35(9-7-31)26-12-25-21(11-23(26)32)28(39)22(29(40)41)15-36(25)18-2-3-18/h4-5,10-12,15,18,20H,2-3,6-9,13-14,16H2,1H3,(H,34,38)(H,40,41)(H2,43,44,45)/t20-/m0/s1
|
InChI Key
|
MNABRWLVTSGIMU-FQEVSTJZSA-N
|
|
|