General Information of the Compound
Compound ID
CP0926510
Compound Name
N-(5,6-dihydro-3H-imidazo[2,1-c]-1,2,4-dithiazoI-3-ylidene)-naphthyl-1-carboxamide
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Formula
C15H11N3OS2
Molecular Weight
313.407
Canonical SMILES
O=C(/N=C1\SSC2=NCCN21)c1cccc2ccccc12
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InChI
InChI=1S/C15H11N3OS2/c19-13(17-15-18-9-8-16-14(18)20-21-15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2/b17-15-
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InChIKey
USGXPYWTILINMW-ICFOKQHNSA-N
Physicochemical Property
logP
3.4026
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
45.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"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
CHEMBL3716276
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 = 130 nM
   TI
   LI
   LO
   TS
2
IC50 = 450 nM
   TI
   LI
   LO
   TS