Details of the Drug

General Information of Drug (ID: DM9BS3W)

Drug Name
FR-193262
Synonyms
FR-193262; UNII-6799C86Z0K; 6799C86Z0K; CHEMBL190497; Acetic acid, (((5R)-5-((2R)-2-(4,5-diphenyl-2-oxazolyl)-1-pyrrolidinyl)-5,6,7,8-tetrahydro-1-naphthalenyl)oxy)-, sodium salt; Acetic acid, ((5-(2-(4,5-diphenyl-2-oxazolyl)-1-pyrrolidinyl)-5,6,7,8-tetrahydro-1-naphthalenyl)oxy)-, sodium salt, (R-(R*,R*))-; 187992-22-9; Acetic acid, 2-(((5R)-5-((2R)-2-(4,5-diphenyl-2-oxazolyl)-1-pyrrolidinyl)-5,6,7,8-tetrahydro-1-naphthalenyl)oxy)-, sodium salt (1:1)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 516.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C31H29N2NaO4
IUPAC Name
sodium;2-[[(5R)-5-[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
Canonical SMILES
C1C[C@H](C2=C(C1)C(=CC=C2)OCC(=O)[O-])N3CCC[C@@H]3C4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6.[Na+]
InChI
InChI=1S/C31H30N2O4.Na/c34-28(35)20-36-27-18-8-14-23-24(27)15-7-16-25(23)33-19-9-17-26(33)31-32-29(21-10-3-1-4-11-21)30(37-31)22-12-5-2-6-13-22;/h1-6,8,10-14,18,25-26H,7,9,15-17,19-20H2,(H,34,35);/q;+1/p-1/t25-,26-;/m1./s1
InChIKey
NRXVVCOCESTRSY-JUJAXGASSA-M
Cross-matching ID
PubChem CID
23664784
ChEBI ID
CHEMBL190497
CAS Number
187992-22-9
TTD ID
D0Y1IF
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostacyclin receptor (PTGIR) TTOFYT1 PI2R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostacyclin receptor (PTGIR) DTT PTGIR 7.12E-02 -0.13 -0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of new diphenyloxazole derivatives containing a pyrrolidine ring: orally active prostacyclin mimetics. Part 2. Bioorg Med Chem Lett. 2005 Jul 1;15(13):3279-83.