Details of the Drug

General Information of Drug (ID: DMFMBPT)

Drug Name

(3-Tetradecylamino-cyclopentyl)-phosphonic acid

Synonyms

CHEMBL184591; (3-Tetradecylamino-cyclopentyl)-phosphonic acid

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)

361.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H40NO3P
IUPAC Name: [3-(tetradecylamino)cyclopentyl]phosphonic acid
Canonical SMILES: CCCCCCCCCCCCCCNC1CCC(C1)P(=O)(O)O
InChI: InChI=1S/C19H40NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-18-14-15-19(17-18)24(21,22)23/h18-20H,2-17H2,1H3,(H2,21,22,23)
InChIKey: MVIUMKOQNNKAJB-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]

------------------------------------------------------------------------------------

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.