Details of the Drug

General Information of Drug (ID: DM7AHQE)

Drug Name
US9216972, 61
Synonyms SCHEMBL1806497; CHEMBL3908750; BDBM197666; US9216972, 61
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 497.4
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C25H18F3N3O5
IUPAC Name
1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid
Canonical SMILES
C1C(CN1CC2=CC3=C(C=C2)C4=NOC(=C4CO3)C5=C(C(=NO5)C6=CC=CC=C6)C(F)(F)F)C(=O)O
InChI
InChI=1S/C25H18F3N3O5/c26-25(27,28)19-20(14-4-2-1-3-5-14)29-36-23(19)22-17-12-34-18-8-13(6-7-16(18)21(17)30-35-22)9-31-10-15(11-31)24(32)33/h1-8,15H,9-12H2,(H,32,33)
InChIKey
QUYMGOJIHUGBPQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67168136
ChEBI ID
CHEMBL3908750
TTD ID
D06DRH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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 receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Tricyclic heterocyclic compounds. US9216972.