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]
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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
CAS Number: 570423-38-0
TTD ID: D0LO4T

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)

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.