Details of the Drug

General Information of Drug (ID: DMBJYTD)

Drug Name
(3-Amino-propyl)-hexyl-phosphinic acid
Synonyms
3-Aminopropyl(hexyl)phosphinic acid; 3-Aphpa; 123691-31-6; 3-Aminopropyl(n-hexyl)phosphinic acid; CHEMBL113571; Phosphinic acid,(3-aminopropyl)hexyl- (9CI); ACMC-20mqpl; (3-Amino-propyl)-hexyl-phosphinic acid; AC1L2WN2; SCHEMBL6354602; CTK4B3595; DTXSID90154066
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) 207.25
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H22NO2P
IUPAC Name
3-aminopropyl(hexyl)phosphinic acid
Canonical SMILES
CCCCCCP(=O)(CCCN)O
InChI
InChI=1S/C9H22NO2P/c1-2-3-4-5-8-13(11,12)9-6-7-10/h2-10H2,1H3,(H,11,12)
InChIKey
QVUUPQCCYOPHFY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
130023
CAS Number
123691-31-6
TTD ID
D0Y8YN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid B receptor (GABBR) TTDCVZW GABR1_HUMAN ; GABR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Biological activity of 3-aminopropyl (methyl) phosphinic acid, a potent and selective GABAB agonist with CNS activity, Bioorg. Med. Chem. Lett. 3(4):515-518 (1993).