General Information of Drug (ID: DMTRZI7)

Drug Name
US9522888, 695
Synonyms SCHEMBL17511431; BDBM258469; US9522888, 695
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 411.5
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H34NO5P
IUPAC Name
[(1R,3S)-1-amino-3-[(6S)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
Canonical SMILES
CCOCCC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(COP(=O)(O)O)N
InChI
InChI=1S/C21H34NO5P/c1-2-26-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-27-28(23,24)25/h7-8,13,16,20H,2-6,9-12,14-15,22H2,1H3,(H2,23,24,25)/t16-,20+,21-/m1/s1
InChIKey
VHKORLDZIRFKDI-TYCQWZJGSA-N
Cross-matching ID
PubChem CID
118877309
TTD ID
D0IL0J

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.