Details of the Drug

General Information of Drug (ID: DM0R4Z5)

Drug Name
MCB-3837
Synonyms Oxaquin
Indication
Disease Entry ICD 11 Status REF
Malaria 1F40-1F45 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 706.6
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C31H33F2N4O11P
IUPAC Name
7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-phosphonooxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Canonical SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)OCC3(CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F)OP(=O)(O)O)F
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
InChIKey
MNABRWLVTSGIMU-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
44201350
CAS Number
790704-50-6
TTD ID
D0E3SF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Polypeptide deformylase (PDF) TT9SL3Q DEFM_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Malaria
ICD Disease Classification 1F40-1F45
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Polypeptide deformylase (PDF) DTT PDF 8.87E-16 -0.54 -0.86
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many modes of action should an antibiotic have Curr Opin Pharmacol. 2008 Oct;8(5):564-73.
2 The fight against drug-resistant malaria: novel plasmodial targets and antimalarial drugs. Curr Med Chem. 2008;15(2):161-71.