Details of the Drug

General Information of Drug (ID: DMZUQ7X)

Drug Name
PMID23428964CI3
Synonyms GTPL8565; BDBM50353018
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 330.2
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H16BrNO
IUPAC Name
7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
Canonical SMILES
C1CC2=C(C=CC(=C2CC(=O)C1N)C3=CC=CC=C3)Br
InChI
InChI=1S/C17H16BrNO/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20)16(19)9-7-13(14)15/h1-6,8,16H,7,9-10,19H2
InChIKey
XFZZDIHCNHYESF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53494934
TTD ID
D0H5BG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aminopeptidase N (ANPEP) TTPHMWB AMPN_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
Aminopeptidase N (ANPEP) DTT ANPEP 8.84E-07 -0.3 -0.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective aminopeptidase-N (CD13) inhibitors with relevance to cancer chemotherapy. Bioorg Med Chem. 2013 Apr 1;21(7):2135-44.