Details of the Drug

General Information of Drug (ID: DMXMP3D)

Drug Name

Ro-48-1220

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

270.26

Logarithm of the Partition Coefficient (xlogp)

-1.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C10H10N2O5S
IUPAC Name: (2S,3S,5R)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Canonical SMILES: C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)/C=C/C#N
InChI: InChI=1S/C10H10N2O5S/c1-10(3-2-4-11)8(9(14)15)12-6(13)5-7(12)18(10,16)17/h2-3,7-8H,5H2,1H3,(H,14,15)/b3-2+/t7-,8+,10+/m1/s1
InChIKey: JYGFUXUBGZBBAC-RCRIAUEHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Staphylococcus Beta-lactamase (Stap-coc blaZ)	TTHI19T	BLAC_STAAU	Modulator	[2]

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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 800004684)
2	Comparative in vitro activity of apalcillin alone and combined with Ro 48-1220, a novel penam beta-lactamase inhibitor. Clin Microbiol Infect. 1995 Feb;1(2):86-100.