Details of the Drug

General Information of Drug (ID: DMJDG9C)

Drug Name

3-(N-alkylamino) propylphosphonic acid derivative

Synonyms

CHEMBL1161691

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)

388.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H35NO5P+
IUPAC Name: [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium
Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO[P+](O)(O)O)N
InChI: InChI=1S/C19H35NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21-24H,2-8,13-16,20H2,1H3/q+1
InChIKey: CGCGFGUOJDITDE-UHFFFAOYSA-N

Cross-matching ID

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)

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.