CEFIDEROCOL SULFATE TOSYLATE

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Synonyms
Status
Molecule Category Salt-form
UNII TTP8LBP45D

Structure

InChI Key QNMVZYPDWLKAJC-RXVBEKIDSA-N
Smiles CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-]
InChI
InChI=1S/3C30H34ClN7O10S2.4C7H8O3S.H2O4S.H2O/c3*1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31;4*1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4;/h3*5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47);4*2-5H,1H3,(H,8,9,10);(H2,1,2,3,4);1H2/t3*20-,26-;;;;;;/m111....../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C118H138Cl3N21O47S11
Molecular Weight 3061.6
AlogP -0.18
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 256.9
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 50.0

Pharmacology

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR PubMed FDA

Cross References

Resources Reference
ChEMBL CHEMBL4297211
FDA SRS TTP8LBP45D
PubChem 131839616
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