Details of the Drug

General Information of Drug (ID: DMZXT34)

Drug Name
(R)-2-amino-3-(4-octylphenylamino)propan-1-ol
Synonyms CHEMBL572686; (R)-2-amino-3-(4-octylphenylamino)propan-1-ol; SCHEMBL1312243
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) 278.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H30N2O
IUPAC Name
(2R)-2-amino-3-(4-octylanilino)propan-1-ol
Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)NC[C@H](CO)N
InChI
InChI=1S/C17H30N2O/c1-2-3-4-5-6-7-8-15-9-11-17(12-10-15)19-13-16(18)14-20/h9-12,16,19-20H,2-8,13-14,18H2,1H3/t16-/m1/s1
InChIKey
RCARSJSFSXRXLF-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
45255203
TTD ID
D0E3LA

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.