Details of the Drug

General Information of Drug (ID: DMBVLCQ)

Drug Name

RWJ-3981

Synonyms

5-Chloro-4-phenyl-3H-1,2-dithiol-3-one; Hercules 3944; UNII-J77BU43MZU; 2425-05-0; Hercules 3944X; 3H-1,2-Dithiol-3-one, 5-chloro-4-phenyl-; J77BU43MZU; He 3944; NSC29804; 5-chloro-4-phenyldithiol-3-one; RWJ-3981; NSC 29804; 5-CHLORO-4-PHENYL-1,2-DITHIOLE-3-ONE; RWJ-3981 (compound 2); SCHEMBL6064553; 3H-1, 5-chloro-4-phenyl-; DTXSID8041537; BDBM119067; 5-chloro-4-phenyl-dithiol-3-one; ZINC1655991; AC1L2978; NSC-29804; 5-chloro-4-phenyl-[1,2]-dithiol-3-one; H 3944

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)

228.7

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H5ClOS2
IUPAC Name: 5-chloro-4-phenyldithiol-3-one
Canonical SMILES: C1=CC=C(C=C1)C2=C(SSC2=O)Cl
InChI: InChI=1S/C9H5ClOS2/c10-8-7(9(11)13-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey: BWTGFYQZOUAOQW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 17037
CAS Number: 2425-05-0
TTD ID: D04SDN

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.