Details of the Drug

General Information of Drug (ID: DM743XB)

Drug Name

BAY 50-7952

Synonyms

CHEMBL157769; BAY-507952

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

639.5

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C24H23BrN4O8S2
IUPAC Name: methyl 2-bromo-6-[[(2R)-2-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfanylmethyl]-5-hydroxy-3-methoxybenzoate
Canonical SMILES: COC1=C(C(=C(C(=C1)O)CSC[C@@H](C2=NOCCO2)NC3=NC(=CS3)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)OC)Br
InChI: InChI=1S/C24H23BrN4O8S2/c1-34-19-9-18(30)15(20(21(19)25)23(31)35-2)10-38-11-17(22-28-37-8-7-36-22)27-24-26-16(12-39-24)13-3-5-14(6-4-13)29(32)33/h3-6,9,12,17,30H,7-8,10-11H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKey: MRGBDARDZKENAD-KRWDZBQOSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DNA gyrase B (Bact gyrB)	TTS7LWX	GYRB_ECOLI	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	seco-Cyclothialidines: new concise synthesis, inhibitory activity toward bacterial and human DNA topoisomerases, and antibacterial properties. J Med Chem. 2001 Feb 15;44(4):619-26.