Details of the Drug

General Information of Drug (ID: DMVGIO5)

Drug Name
AUY954
Synonyms AUY 954
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 455.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H20F3NO2S
IUPAC Name
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
Canonical SMILES
C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=C(S3)C=CC(=C4)CNCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C25H20F3NO2S/c26-25(27,28)21-13-18(7-8-20(21)17-4-2-1-3-5-17)23-14-19-12-16(6-9-22(19)32-23)15-29-11-10-24(30)31/h1-9,12-14,29H,10-11,15H2,(H,30,31)
InChIKey
SKYYWSWIUKISCX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11259583
ChEBI ID
CHEMBL4579553
TTD ID
D03BRM
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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 1 (S1PR1) TT9JZCK S1PR1_HUMAN Agonist [2]
Sphingosine-1-phosphate receptor 2 (S1PR2) TTVSMOH S1PR2_HUMAN Agonist [2]
Sphingosine-1-phosphate receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Agonist [3]
Sphingosine-1-phosphate receptor 4 (S1PR4) TTZ8C5Q S1PR4_HUMAN Agonist [2]
Sphingosine-1-phosphate receptor 5 (S1PR5) TTDZCKV S1PR5_HUMAN Agonist [2]
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2925).
2 A monoselective sphingosine-1-phosphate receptor-1 agonist prevents allograft rejection in a stringent rat heart transplantation model. Chem Biol. 2006 Nov;13(11):1227-34.
3 Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. Bioorg Med Chem. 2007 Jan 15;15(2):663-77.