Details of the Drug

General Information of Drug (ID: DMQ8ADE)

Drug Name
HTS-00213
Synonyms
HTS-00213; CHEMBL461781; AC1MDDFE; MolPort-002-900-007; ZINC1028479; BDBM50292742; MCULE-3257779074; 3-((2,6-dichlorophenoxy)methyl)-5-((4-(4-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-ylthio)methyl)-1,2,4-oxadiazole
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): 2 Molecular Weight (mw) 502.3
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C19H12Cl2F3N5O2S
IUPAC Name
3-[(2,6-dichlorophenoxy)methyl]-5-[[4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
Canonical SMILES
C1=CC(=C(C(=C1)Cl)OCC2=NOC(=N2)CSC3=NN=CN3C4=CC=C(C=C4)C(F)(F)F)Cl
InChI
InChI=1S/C19H12Cl2F3N5O2S/c20-13-2-1-3-14(21)17(13)30-8-15-26-16(31-28-15)9-32-18-27-25-10-29(18)12-6-4-11(5-7-12)19(22,23)24/h1-7,10H,8-9H2
InChIKey
UUZRVUXGULNUHU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2809539
ChEBI ID
CHEMBL461781
TTD ID
D04HGN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_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
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Computational studies of epidermal growth factor receptor: docking reliability, three-dimensional quantitative structure-activity relationship anal... J Med Chem. 2009 Feb 26;52(4):964-75.