General Information of the Compound
Compound ID
CP0896460
Compound Name
N-(5,6-dihydro-3H-imidazor[2,1-c]-1,2,4-dithiazol-3-ylidene)-benzamide
    Show/Hide
Formula
C11H9N3OS2
Molecular Weight
263.347
Canonical SMILES
O=C(/N=C1\SSC2=NCCN21)c1ccccc1
    Show/Hide
InChI
InChI=1S/C11H9N3OS2/c15-9(8-4-2-1-3-5-8)13-11-14-7-6-12-10(14)16-17-11/h1-5H,6-7H2/b13-11-
    Show/Hide
InChIKey
GJOYGJJYDHNXBU-QBFSEMIESA-N
Physicochemical Property
logP
2.2494
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
45.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
17

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
ChEMBL ID
CHEMBL3719346
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 = 170 nM
   TI
   LI
   LO
   TS
2
IC50 = 440 nM
   TI
   LI
   LO
   TS