Details of the Drug

General Information of Drug (ID: DMQG2EY)

Drug Name
Virstatin
Synonyms
88909-96-0; Isodibut; 4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-butyric acid; 4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoic acid; 4-NAPHTHALIMIDOBUTYRIC ACID; 4-(N-(1,8-naphthalimide))-n-butyric acid; 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid; UNII-24SR2Q1Y6M; 24SR2Q1Y6M; MFCD00181400; 1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-butanoic acid; 1,3-dioxo-1H-Benz[de]isoquinoline-2(3H)-butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; Izodibut; 1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-butyric acid; ACMC-209qxu; SpecPlus_000928; Spectrum2_000449; Spectrum3_001240; CBMicro_014897; CBKinase1_000229; CBKinase1_012629; BSPBio_002720; CBDivE_001858; CBDivE_003272; MLS001207259; DivK1c_007024; SPBio_000498; CHEMBL403272; SCHEMBL3134908; SCHEMBL3852274; KBio1_001968; KBio3_002220; 1H-Benz(de)isoquinoline-2(3H)-butanoic acid, 1,3-dioxo-; DTXSID10237406; ZINC3884670; ANW-39184; CCG-39963; KM2782; SBB043186; STK395003; AKOS000114634; DG-0077; MCULE-6695567974; NCGC00178507-01; SMR000504925; FT-0734904; ST50049126; X6840; EN300-00247; AB00053241-05; BRD-K60241851-001-02-8; BRD-K60241851-001-06-9; Z56891243; 1h,3H-benzo(de)isoquinoline-2-butyric acid-1,3-dione; F0303-0081; 4-{2,4-Dioxo-3-azatricyclo[7.3.1.0 {5,13}]trideca- 1(13),5,7,9,11-pentaen-3-yl}butanoic acid
Indication
Disease Entry ICD 11 Status REF
Acinetobacter baumannii infection CA40.0Y Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.28
Topological Polar Surface Area (xlogp) 2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H13NO4
IUPAC Name
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
Canonical SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)O
InChI
InChI=1S/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)
InChIKey
ZHXRDXTYPCPBTI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
145949
CAS Number
88909-96-0
TTD ID
DL74RO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vibrio TCP pilus virulence regulatory protein (Vibrio tcpN) TTVFR2S TCPN_VIBCH Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Different drugs for bad bugs: antivirulence strategies in the age of antibiotic resistance. Nat Rev Drug Discov. 2017 Jul;16(7):457-471.
2 Virstatin inhibits dimerization of the transcriptional activator ToxT. Proc Natl Acad Sci U S A. 2007 Feb 13;104(7):2372-7.