Details of the Drug

General Information of Drug (ID: DMAR39L)

Drug Name

1-(4-nonylbenzyl)pyrrolidine-3-carboxylic acid

Synonyms

CHEMBL224703; 570423-46-0; 1-(4-nonylbenzyl)pyrrolidine-3-carboxylic acid; SCHEMBL6179612; CTK1F3134; DTXSID10436795; BDBM50158343; AKOS030543683; 3-Pyrrolidinecarboxylic acid, 1-[(4-nonylphenyl)methyl]-

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)

331.5

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H33NO2
IUPAC Name: 1-[(4-nonylphenyl)methyl]pyrrolidine-3-carboxylic acid
Canonical SMILES: CCCCCCCCCC1=CC=C(C=C1)CN2CCC(C2)C(=O)O
InChI: InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-22-15-14-20(17-22)21(23)24/h10-13,20H,2-9,14-17H2,1H3,(H,23,24)
InChIKey: JXGNTXCFTVWCAS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10215259
CAS Number: 570423-46-0
TTD ID: D07EAB

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.