Details of the Drug

General Information of Drug (ID: DM6UXZK)

Drug Name
US9522888, 575
Synonyms SCHEMBL15953589; BDBM65249; US9522888, 575
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 409.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H36NO4P
IUPAC Name
[(1S,3R)-1-amino-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
Canonical SMILES
CCCCCC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@@H]3CC[C@](C3)(COP(=O)(O)O)N
InChI
InChI=1S/C22H36NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h9-10,14,17,21H,2-8,11-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21-,22+/m1/s1
InChIKey
BWKSEIHXZRSETR-YHYVQYDKSA-N
Cross-matching ID
PubChem CID
90342772
ChEBI ID
CHEMBL5764952
TTD ID
D02WVW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Substituted bicyclic compounds. US9522888.