Details of the Drug

General Information of Drug (ID: DMO075K)

Drug Name
CEFTRAZONAL BOPENTIL
Synonyms Ro-41-3399; (6R,7R)-7-[2-(2-Aminothiazol-4-yl)-2(Z)-(methoxyimino)acetamido]-3-(azidomethyl)-3-cephem-4-carboxylic acid 2-(isobutoxycarbonyl)-2(E)-pentenyl ester
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 606.7
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C24H30N8O7S2
IUPAC Name
[(Z)-2-(2-methylpropoxycarbonyl)pent-2-enyl] (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Canonical SMILES
CC/C=C(/COC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N/OC)/C3=CSC(=N3)N)CN=[N+]=[N-])\\C(=O)OCC(C)C
InChI
InChI=1S/C24H30N8O7S2/c1-5-6-13(22(35)38-8-12(2)3)9-39-23(36)18-14(7-27-31-26)10-40-21-17(20(34)32(18)21)29-19(33)16(30-37-4)15-11-41-24(25)28-15/h6,11-12,17,21H,5,7-10H2,1-4H3,(H2,25,28)(H,29,33)/b13-6-,30-16+/t17-,21-/m1/s1
InChIKey
FHPWLEQQFDSPCU-SVEZEBCVSA-N
Cross-matching ID
PubChem CID
9577440
CAS Number
124084-44-2
TTD ID
D04KXF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Penicillin binding protein (Bact PBP) TTJP4SM NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002807)
2 Comparative in vitro activity of Ro 40-6890, Ro 41-3399, and other antimicrobial agents against anaerobic bacteria. Eur J Clin Microbiol Infect Dis. 1992 Oct;11(10):946-9.