General Information of the Compound
Compound ID
CP0849165
Compound Name
N-(5,6-dihydro-3H-imidazo[2,1-c]-1,2,4-dithiazol-3-ylidene)-isoxazole-5-carboxamide
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Formula
C8H6N4O2S2
Molecular Weight
254.296
Canonical SMILES
O=C(/N=C1\SSC2=NCCN21)c1ccno1
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InChI
InChI=1S/C8H6N4O2S2/c13-6(5-1-2-10-14-5)11-8-12-4-3-9-7(12)15-16-8/h1-2H,3-4H2/b11-8-
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InChIKey
HNRVVROLZFFOOS-FLIBITNWSA-N
Physicochemical Property
logP
1.2374
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
71.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
16

"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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ChEMBL ID
CHEMBL3717093
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 100 nM
   TI
   LI
   LO
   TS
2
IC50 = 330 nM
   TI
   LI
   LO
   TS