General Information of the Compound
Compound ID
CP0866297
Compound Name
N-(5,6-dihydro-3H-imidazo[2,1-c]-1,2,4-dithiazol-3-ylidene)-thiophen-2-carboxamide
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Formula
C9H7N3OS3
Molecular Weight
269.376
Canonical SMILES
O=C(/N=C1\SSC2=NCCN21)c1cccs1
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InChI
InChI=1S/C9H7N3OS3/c13-7(6-2-1-5-14-6)11-9-12-4-3-10-8(12)15-16-9/h1-2,5H,3-4H2/b11-9-
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InChIKey
LMFWCWAOQYNELV-LUAWRHEFSA-N
Physicochemical Property
logP
2.3109
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
45.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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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PubChem ID
SID: 14824050
ChEMBL ID
CHEMBL3717663
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 = 420 nM
   TI
   LI
   LO
   TS