Details of the Drug

General Information of Drug (ID: DM8U2HP)

Drug Name
1-(4-nonylbenzyl)pyrrolidin-3-ylphosphonic acid
Synonyms
CHEMBL184349; 570423-38-0; 1-(4-nonylbenzyl)pyrrolidin-3-ylphosphonic acid; SCHEMBL13937997; CTK1F3135; DTXSID10437782; PRUUCTGBHIGGOH-UHFFFAOYSA-N; BDBM50152329; [1-(4-Nonyl-benzyl)-pyrrolidin-3-yl]-phosphonic acid; (r/s)-1-(4-nonylbenzyl)-pyrrolidin-3-ylphosphonic acid; Phosphonic acid, [1-[(4-nonylphenyl)methyl]-3-pyrrolidinyl]-
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) 367.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H34NO3P
IUPAC Name
[1-[(4-nonylphenyl)methyl]pyrrolidin-3-yl]phosphonic acid
Canonical SMILES
CCCCCCCCCC1=CC=C(C=C1)CN2CCC(C2)P(=O)(O)O
InChI
InChI=1S/C20H34NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-21-15-14-20(17-21)25(22,23)24/h10-13,20H,2-9,14-17H2,1H3,(H2,22,23,24)
InChIKey
PRUUCTGBHIGGOH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10287034
ChEBI ID
CHEMBL184349
CAS Number
570423-38-0
TTD ID
D0LO4T
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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 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.