Details of the Drug

General Information of Drug (ID: DMLA8H3)

Drug Name
LX2931
Indication
Disease Entry ICD 11 Status REF
Hereditary acantholytic dermatoses EC20.2 Phase 2 [1]
Rheumatoid arthritis FA20 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 245.23
Logarithm of the Partition Coefficient (xlogp) -2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C9H15N3O5
IUPAC Name
(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
Canonical SMILES
C/C(=N\\O)/C1=NC=C(N1)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1
InChIKey
AMXVYJYMZLDINS-RSWLNLDNSA-N
Cross-matching ID
PubChem CID
135564845
CAS Number
948840-25-3
TTD ID
D09ZWH
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate lyase 1 (SGPL1) TT618Q2 SGPL1_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT00903383) Study of LX3305 in Subjects With Active Rheumatoid Arthritis on Stable Methotrexate. U.S. National Institutes of Health.
3 Targeting the sphingosine-1-phosphate axis in cancer, inflammation and beyond. Nat Rev Drug Discov. 2013 Sep;12(9):688-702.