Details of the Drug

General Information of Drug (ID: DMG7K84)

Drug Name
Polybrominated diphenyl ether derivative
Synonyms Bastadin 7
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): 3 Molecular Weight (mw) 938.2
Logarithm of the Partition Coefficient (xlogp) 8.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C34H26Br4N4O8
IUPAC Name
(12E,25E,28E)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaene-11,26-dione
Canonical SMILES
C1CNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)N/C=C/C4=CC(=C(C=C4)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br
InChI
InChI=1S/C34H26Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,43-44,47-48H,6,8,13-14H2,(H,39,46)(H,40,45)/b7-5+,41-25+,42-26+
InChIKey
ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Cross-matching ID
PubChem CID
10396070
ChEBI ID
CHEMBL360190
TTD ID
D0A3QB
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 12-lipoxygenase (12-LOX) TT12ABZ LOX12_HUMAN Inhibitor [1]
Arachidonate 15-lipoxygenase (15-LOX) TTN9T81 LOX15_HUMAN Inhibitor [1]
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References

1 Probing the activity differences of simple and complex brominated aryl compounds against 15-soybean, 15-human, and 12-human lipoxygenase. J Med Chem. 2004 Jul 29;47(16):4060-5.