Details of the Drug

General Information of Drug (ID: DM86BDS)

Drug Name
T8361
Synonyms
2,3-dibromo-6-hydroxy-5-methoxybenzaldehyde; 20035-42-1; 2,3-Dibromo-6-hydroxy-5-methoxy-benzaldehyde; AC1NN9L0; SCHEMBL12767437; CHEMBL3660308; CTK6J5070; BDBM110970; ZINC2168927; STK037780; MFCD00046151; BBL023774; AKOS000288884; MCULE-3295227366; BB 0244040; T8361; 2,3-Dibromo-6-hydroxy-5-methoxy-benzalde hyde; US8614253, .3-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 309.94
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H6Br2O3
IUPAC Name
2,3-dibromo-6-hydroxy-5-methoxybenzaldehyde
Canonical SMILES
COC1=CC(=C(C(=C1O)C=O)Br)Br
InChI
InChI=1S/C8H6Br2O3/c1-13-6-2-5(9)7(10)4(3-11)8(6)12/h2-3,12H,1H3
InChIKey
NEQRDPRMCZPVJM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5039109
ChEBI ID
CHEMBL3660308
CAS Number
20035-42-1
TTD ID
D01UPA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endoplasmic reticulum to nucleus signaling 1 (ERN1) TTOJ9QL ERN1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 IRE-1 inhibitors. US8614253.