Details of the Drug

General Information of Drug (ID: DM8A1HG)

Drug Name
(S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
Synonyms CHEMBL583979; (S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide; SCHEMBL1311702; QJTVTVAQRCRXSM-KRWDZBQOSA-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) 306.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H30N2O2
IUPAC Name
(2S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)NC(=O)[C@H](CCO)N
InChI
InChI=1S/C18H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-18(22)17(19)13-14-21/h9-12,17,21H,2-8,13-14,19H2,1H3,(H,20,22)/t17-/m0/s1
InChIKey
QJTVTVAQRCRXSM-KRWDZBQOSA-N
Cross-matching ID
PubChem CID
45483175
TTD ID
D0TC4I

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.