Details of the Drug

General Information of Drug (ID: DMKLCZF)

Drug Name
US9216972, 94
Synonyms
SCHEMBL1815648; CHEMBL3893505; HJNGPEXUUTVSJW-UHFFFAOYSA-N; BDBM197671; US9216972, 94; 2-amino-2-methyl-4-(3-(5-phenyl-4-(trifluoromethyl)isoxazol-3-yl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)butanoic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 497.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C26H22F3N3O4
IUPAC Name
2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid
Canonical SMILES
CC(CCC1=CC2=C(C=C1)C3=NOC(=C3CC2)C4=NOC(=C4C(F)(F)F)C5=CC=CC=C5)(C(=O)O)N
InChI
InChI=1S/C26H22F3N3O4/c1-25(30,24(33)34)12-11-14-7-9-17-16(13-14)8-10-18-20(17)31-36-23(18)21-19(26(27,28)29)22(35-32-21)15-5-3-2-4-6-15/h2-7,9,13H,8,10-12,30H2,1H3,(H,33,34)
InChIKey
HJNGPEXUUTVSJW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67172159
ChEBI ID
CHEMBL3893505
TTD ID
D0WA4F
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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 Tricyclic heterocyclic compounds. US9216972.