Details of the Drug

General Information of Drug (ID: DML6UJM)

Drug Name
1-aminohexylphosphonic acid monophenyl ester
Synonyms 1-aminohexylphosphonic acid monophenyl ester; CHEMBL1093531
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) 257.269
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H20NO3P
IUPAC Name
1-aminohexyl(phenoxy)phosphinic acid
Canonical SMILES
CCCCCC(N)P(=O)(O)OC1=CC=CC=C1
InChI
InChI=1S/C12H20NO3P/c1-2-3-5-10-12(13)17(14,15)16-11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10,13H2,1H3,(H,14,15)
InChIKey
DHJINNDLWRRCRC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46886335
TTD ID
D04XBZ

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 New aromatic monoesters of alpha-aminoaralkylphosphonic acids as inhibitors of aminopeptidase N/CD13. Bioorg Med Chem. 2010 Apr 15;18(8):2930-6.