Details of the Drug

General Information of Drug (ID: DMP7SI9)

Drug Name

RWJ-140998

Synonyms

4-hydroxy-1-methyl-7,8,9,10-tetrahydro-6H-[1,3]thiazocino[2,3-f]purin-2(1H)-one; RWJ-140998; AC1LIVUI; Oprea1_483450; MolPort-005-971-769; MolPort-002-544-111; ZINC496244; STK643127; AKOS005574570; AKOS030506897; MCULE-9461774198; 1-methyl-7,8,9,10-tetrahydro-6H-purino[8,7-b][1,3]thiazocine-2,4-dione; 1-methyl-7,8,9,10-tetrahydro-1H-[1,3]thiazocino[2,3-f]purine-2,4(3H,6H)-dione

Indication

Disease Entry	ICD 11	Status	REF
Gram-positive bacterial infection	1B74-1G40	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

266.32

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H14N4O2S
IUPAC Name: 1-methyl-7,8,9,10-tetrahydro-6H-purino[8,7-b][1,3]thiazocine-2,4-dione
Canonical SMILES: CN1C2=C(C(=O)NC1=O)N3CCCCCSC3=N2
InChI: InChI=1S/C11H14N4O2S/c1-14-8-7(9(16)13-10(14)17)15-5-3-2-4-6-18-11(15)12-8/h2-6H2,1H3,(H,13,16,17)
InChIKey: IGKRUASVZKVVLL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 912224
TTD ID: D05BIJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial UDP-N-acetylglucosamine carboxyvinyltransferase (Bact murA)	TTICX3S	MURA_ECOLI	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging drugs for bacterial urinary tract infections. Expert Opin Emerg Drugs. 2005 May;10(2):275-98.