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]
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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
CAS Number: 569684-50-0
TTD ID: D0D5QS

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.