Details of the Drug

General Information of Drug (ID: DMX85IF)

Drug Name
7-bromo-6H-chromeno[4,3-b]quinoline-3,9-diol
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) 344.16
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H10BrNO3
IUPAC Name
7-bromo-6H-chromeno[4,3-b]quinoline-3,9-diol
Canonical SMILES
C1C2=C(C3=C(C=CC(=C3)O)N=C2C4=C(O1)C=C(C=C4)O)Br
InChI
InChI=1S/C16H10BrNO3/c17-15-11-5-8(19)2-4-13(11)18-16-10-3-1-9(20)6-14(10)21-7-12(15)16/h1-6,19-20H,7H2
InChIKey
UHDQHUPIXKORDL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135520118
ChEBI ID
CHEMBL250097
TTD ID
D00QDE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen-related receptor-alpha (ESRRA) TTPNQAC ERR1_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
Estrogen-related receptor-alpha (ESRRA) DTT ESRRA 9.34E-01 1.47E-02 0.06
Estrogen-related receptor-alpha (ESRRA) DTT ESRRA 2.09E-01 -0.07 -0.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ERbeta ligands. Part 6: 6H-Chromeno[4,3-b]quinolines as a new series of estrogen receptor beta-selective ligands. Bioorg Med Chem Lett. 2007 Jul 15;17(14):4053-6.