Details of the Drug

General Information of Drug (ID: DM9S51Q)

Drug Name

DU-6681

Synonyms

DU-6681a (Na salt); (1R,5S,6S)-2-[6,7-Dihydro-5H-pyrrolo[1,2-a]imidazol-6(S)-ylsulfanyl]-6-[1(R)-hydroxyethyl]-1-methyl-1-carba-2-penem-3-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Discontinued in Phase 1	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

349.4

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H19N3O4S
IUPAC Name: (4R,5R,6S)-3-[[(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Canonical SMILES: C[C@@H]1[C@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC4=NC=CN4C3)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C16H19N3O4S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)24-9-5-10-17-3-4-18(10)6-9/h3-4,7-9,11-12,20H,5-6H2,1-2H3,(H,22,23)/t7-,8-,9+,11-,12+/m1/s1
InChIKey: SYFIHQJVKJGGGB-VZSYODPGSA-N

Cross-matching ID

PubChem CID: 100935628
TTD ID: D0YJ9T

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	Modulator	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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 800006219)
2	Pharmacokinetics and Safety of Ascending Single Doses of DZ-2640, a New Oral Carbapenem Antibiotic, Administered to Healthy Japanese Subjects. Antimicrob Agents Chemother. 2000 March; 44(3): 578-582.