Details of the Drug

General Information of Drug (ID: DMQKMCG)

Drug Name

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

Synonyms

CHEMBL224623; 570423-68-6; 1-(4-nonylbenzyl)azetidine-3-carboxylic acid; SCHEMBL13271128; CTK1F3133; DTXSID30436176; BDBM50158342; AKOS030540874; 3-Azetidinecarboxylic acid, 1-[(4-nonylphenyl)methyl]-

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)

317.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H31NO2
IUPAC Name: 1-[(4-nonylphenyl)methyl]azetidine-3-carboxylic acid
Canonical SMILES: CCCCCCCCCC1=CC=C(C=C1)CN2CC(C2)C(=O)O
InChI: InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-21-15-19(16-21)20(22)23/h10-13,19H,2-9,14-16H2,1H3,(H,22,23)
InChIKey: OVHZTRSKNATTNM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10149721
CAS Number: 570423-68-6
TTD ID: D0P2AZ

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.