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
PubChem CID
44394248
ChEBI ID
CHEMBL184591
TTD ID
D0N0BN
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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.