Details of the Drug

General Information of Drug (ID: DMZRM0Q)

Drug Name

4-amino-6-(4-octylphenyl)hexanoic acid

Synonyms

CHEMBL325050; 4-amino-6-(4-octylphenyl)hexanoic Acid; SCHEMBL5462898; BDBM50147701; 4-Amino-6-(4-octyl-phenyl)-hexanoic acid

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)

319.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H33NO2
IUPAC Name: 4-amino-6-(4-octylphenyl)hexanoic acid
Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CCC(=O)O)N
InChI: InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(21)15-16-20(22)23/h9-12,19H,2-8,13-16,21H2,1H3,(H,22,23)
InChIKey: UUODWPRHRNIITI-UHFFFAOYSA-N

Cross-matching ID

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)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	S1P receptor mediated activity of FTY720 phosphate mimics. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1485-7.