Details of the Drug

General Information of Drug (ID: DM0GMJ6)

Drug Name

2085-P

Synonyms

VD-2085

Indication

Disease Entry	ICD 11	Status	REF
Otitis media	AA80-AB0Z	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

743.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

11

Chemical Identifiers

Formula: C30H39BrN4O9S2
IUPAC Name: (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium
Canonical SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)Br)C(=O)[O-])C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)[NH3+])C(=O)OCOC(=O)C(C)(C)C)C
InChI: InChI=1S/C22H29N3O6S.C8H10BrNO3S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12;1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26);3-4,6H,1-2H3,(H,12,13)/t13-,14+,15-,18+;3-,4+,6-/m01/s1
InChIKey: NSZOIZOWOWUYKG-VKICDOHCSA-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 800001248)
2	US patent application no. 2004,0023,290, Novel therapeutic agents that modulate enzymatic processes.