Details of the Drug

General Information of Drug (ID: DMNA6LF)

Drug Name

3-(tetradecylamino)propylphosphonic acid

Synonyms

3-(tetradecylamino)propylphosphonic acid; CHEMBL334213; 725724-60-7; CTK2H2323; DTXSID50658353; BDBM50148403; (3-Tetradecylamino-propyl)-phosphonic acid; [3-(Tetradecylamino)propyl]phosphonic acid; Phosphonic acid, [3-(tetradecylamino)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)

335.5

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H38NO3P
IUPAC Name: 3-(tetradecylamino)propylphosphonic acid
Canonical SMILES: CCCCCCCCCCCCCCNCCCP(=O)(O)O
InChI: InChI=1S/C17H38NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-22(19,20)21/h18H,2-17H2,1H3,(H2,19,20,21)
InChIKey: ROTPOJPBVJTWLI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44344193
CAS Number: 725724-60-7
TTD ID: D0P1TY

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A rational utilization of high-throughput screening affords selective, orally bioavailable 1-benzyl-3-carboxyazetidine sphingosine-1-phosphate-1 re... J Med Chem. 2004 Dec 30;47(27):6662-5.