General Information of the Compound
Compound ID
CP0334232
Compound Name
N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
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Synonyms
Oxazolo[3,4-a]pyrazine derivative 2
PMID27788040-Compound-1a
SHA 68
SHA-68
SHA68
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Structure
Formula
C26H24FN3O3
Molecular Weight
445.494
Canonical SMILES
Fc1ccc(CNC(=O)N2CCN3C(C2)C(OC3=O)(c2ccccc2)c2ccccc2)cc1
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InChI
InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
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InChIKey
SFRQIPRTNYHJHP-UHFFFAOYSA-N
Physicochemical Property
logP
4.1155
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11374217
SID: 16467496
ChEMBL ID
CHEMBL469695
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05857, Neuropeptide S receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  4
1
IC50 = 5.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 14 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 25 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 420 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 48 nM
2 Ki = 47.86 nM
Clinical Information about the Compound
Drug 1 ( SHA 68 )
Drug Name SHA 68
Target(s)
Neuropeptide S receptor (NPSR)
 Target Info 
Antagonist
Drug 2 ( Oxazolo[3,4-a]pyrazine derivative 2 )
Drug Name Oxazolo[3,4-a]pyrazine derivative 2
Company TAKEDA PHARMACEUTICAL COMPANY LIMITED Fukatsu, Kohji Nakayama, Yutaka Tarui, Naoki Mori, Masaaki Matsumoto, Hirokazu Kurasawa, Osamu Banno, Hiroshi
Target(s)
Neuropeptide S receptor (NPSR)
 Target Info 
Antagonist