Details of the Drug

General Information of Drug (ID: DMGD487)

Drug Name
[3-(4-Nonyl-benzylamino)-propyl]-phosphonic acid
Synonyms
CHEMBL118860; 569684-50-0; [3-(4-Nonyl-benzylamino)-propyl]-phosphonic acid; SCHEMBL3846202; CTK1E1410; DTXSID10471181; IYOGKTIRIRHPOH-UHFFFAOYSA-N; BDBM50148394; N-(4-Nonylbenzyl)-3-aminopropylphosphonic acid; Phosphonic acid, [3-[[(4-nonylphenyl)methyl]amino]propyl]-
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): 1 Molecular Weight (mw) 355.5
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H34NO3P
IUPAC Name
3-[(4-nonylphenyl)methylamino]propylphosphonic acid
Canonical SMILES
CCCCCCCCCC1=CC=C(C=C1)CNCCCP(=O)(O)O
InChI
InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-10-18-11-13-19(14-12-18)17-20-15-9-16-24(21,22)23/h11-14,20H,2-10,15-17H2,1H3,(H2,21,22,23)
InChIKey
IYOGKTIRIRHPOH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11725751
ChEBI ID
CHEMBL118860
CAS Number
569684-50-0
TTD ID
D0D5QS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 1 (S1PR1) TT9JZCK S1PR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design and synthesis of conformationally constrained 3-(N-alkylamino)propylphosphonic acids as potent agonists of sphingosine-1-phosphate (S1P) rec... Bioorg Med Chem Lett. 2004 Oct 4;14(19):4861-6.