General Information of the Compound
Compound ID
CP0861661
Compound Name
N-(5,6-dihydro-3H-imidazo[2,1-c]-1,2,4-dithiazol-3-ylidene)-3-methylbenzamide
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Formula
C12H11N3OS2
Molecular Weight
277.374
Canonical SMILES
Cc1cccc(C(=O)/N=C2\SSC3=NCCN32)c1
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InChI
InChI=1S/C12H11N3OS2/c1-8-3-2-4-9(7-8)10(16)14-12-15-6-5-13-11(15)17-18-12/h2-4,7H,5-6H2,1H3/b14-12-
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InChIKey
RKHPYTPWVKDKAR-OWBHPGMISA-N
Physicochemical Property
logP
2.55782
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
45.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
18

"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
CHEMBL3719216
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 = 140 nM
   TI
   LI
   LO
   TS
2
IC50 = 790 nM
   TI
   LI
   LO
   TS