Details of the Drug

General Information of Drug (ID: DMG0CSZ)

Drug Name
(S)-2-amino-6-hydroxy-N-(4-octylphenyl)hexanamide
Synonyms CHEMBL568698; (S)-2-amino-6-hydroxy-N-(4-octylphenyl)hexanamide; SCHEMBL1311633; UKLIXHBQCDTKPU-IBGZPJMESA-N
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) 334.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H34N2O2
IUPAC Name
(2S)-2-amino-6-hydroxy-N-(4-octylphenyl)hexanamide
Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)NC(=O)[C@H](CCCCO)N
InChI
InChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)22-20(24)19(21)11-8-9-16-23/h12-15,19,23H,2-11,16,21H2,1H3,(H,22,24)/t19-/m0/s1
InChIKey
UKLIXHBQCDTKPU-IBGZPJMESA-N
Cross-matching ID
PubChem CID
45256207
TTD ID
D01XSX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine kinase 2 (SPHK2) TTCN0M9 SPHK2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of novel sphingosine kinase 1 inhibitors. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6119-21.