Details of the Drug

General Information of Drug (ID: DMCZKG0)

Drug Name

BAY-Y-3118

Synonyms

UNII-08VLU38WTI; BAY-Y-3118 free base; Bay-Y 3118; 08VLU38WTI; 151213-16-0; 144194-96-7; AC1L3OP2; SCHEMBL7502039; CHEMBL107544; DTXSID40164736; VRXORHRXNRJZCQ-ZUZCIYMTSA-N; BAY-Y-3118; HY-U00092; CS-7127; LS-194353; 8-Chloro-1-cyclopropyl-7-[(S,S)-2,8- diazobicyclo(4.3.0)-non-8-yl]-6-fluoro-1,4-dihydro-4-oxo-3- quinolinecarboxylic acid, hydrochloride; 8-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-[[(4aalpha,7aalpha)-octahydro-1H-pyrrolo[3,4-b]pyridin]-6-yl]quinoline-3-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

405.8

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H21ClFN3O3
IUPAC Name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Canonical SMILES: C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI: InChI=1S/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1
InChIKey: VRXORHRXNRJZCQ-ZUZCIYMTSA-N

Cross-matching ID

PubChem CID: 119375
CAS Number: 151213-51-3
TTD ID: D0E6NR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DNA gyrase (Bact gyrase)	TTN6J5F	GYRA_STAAU ; GYRB_STAAU	Modulator	[2]

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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 800001782)
2	Bay Y 3118, a new quinolone derivative, rapidly eradicates Listeria monocytogenes from infected mice and L929 cells.