Details of the Drug

General Information of Drug (ID: DMYX2NJ)

Drug Name
Leukotoxin
Synonyms Leukothera; Leukotoxin (cancer treatment); Leukotoxin (cancer treatment), Actinobac Biomed
Indication
Disease Entry ICD 11 Status REF
Autoimmune diabetes 5A10 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 314.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H34O4
IUPAC Name
(Z)-9,10-dihydroxyoctadec-12-enoic acid
Canonical SMILES
CCCCC/C=C\\CC(C(CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-
InChIKey
XEBKSQSGNGRGDW-YFHOEESVSA-N
Cross-matching ID
PubChem CID
9966640
ChEBI ID
CHEBI:72663
CAS Number
53734-70-6
TTD ID
D00FIV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-L (ITGAL) TT48WR6 ITAL_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Autoimmune diabetes
ICD Disease Classification 5A10
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Integrin alpha-L (ITGAL) DTT ITGAL 1.20E-33 0.79 2.12
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2451).