Details of the Drug

General Information of Drug (ID: DMVHKZT)

Drug Name
1,4-Butanediol
Synonyms
1,4-BUTANEDIOL; Butane-1,4-diol; 110-63-4; 1,4-Butylene glycol; Tetramethylene glycol; 1,4-Dihydroxybutane; 1,4-Tetramethylene glycol; Tetramethylene 1,4-diol; Sucol B; 1,4-BD; DIOL 14B; Agrisynth B1D; UNII-7XOO2LE6G3; HO(CH2)4OH; NSC 406696; CCRIS 5984; 1,4-Dihdyroxybutane; HSDB 1112; EINECS 203-786-5; HOCH2CH2CH2CH2OH; BRN 1633445; 7XOO2LE6G3; AI3-07553; CHEBI:41189; WERYXYBDKMZEQL-UHFFFAOYSA-N; MFCD00002968; DSSTox_CID_4666; DSSTox_RID_77492; DSSTox_GSID_24666; BDO; CAS-110-63-4; BU1; 1,4-Butanediol, homopolymer; 4-hydroxybutanol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 90.12
Topological Polar Surface Area (xlogp) -0.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C4H10O2
IUPAC Name
butane-1,4-diol
Canonical SMILES
C(CCO)CO
InChI
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKey
WERYXYBDKMZEQL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8064
ChEBI ID
CHEBI:41189
CAS Number
110-63-4
DrugBank ID
DB01955
TTD ID
D0O6SI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Group IIA phospholipase A2 (GIIA sPLA2) TTO8QRU PA2GA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Group IIA phospholipase A2 (GIIA sPLA2) DTT PLA2G2A 6.13E-08 -0.54 -0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo. Eur J Pharmacol. 2003 Jul 25;473(2-3):149-52.
2 D-Tyrosine as a chiral precusor to potent inhibitors of human nonpancreatic secretory phospholipase A2 (IIa) with antiinflammatory activity. Chembiochem. 2003 Mar 3;4(2-3):181-5.
3 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
5 Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching. J Med Chem. 2008 Dec 25;51(24):7882-8.
6 A new cacospongionolide inhibitor of human secretory phospholipase A2 from the Tyrrhenian sponge Fasciospongia cavernosa and absolute configuration... J Nat Prod. 1998 Jul;61(7):931-5.