General Information of the Compound
Compound ID
CP0394003
Compound Name
methyl 2-(adamantane-1-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
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Structure
Formula
C20H25NO3S2
Molecular Weight
391.558
Canonical SMILES
COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2CSCCc12
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InChI
InChI=1S/C20H25NO3S2/c1-24-18(22)16-14-2-3-25-10-15(14)26-17(16)21-19(23)20-7-11-4-12(8-20)6-13(5-11)9-20/h11-13H,2-10H2,1H3,(H,21,23)
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InChIKey
RPXGKDDVLVKDHP-UHFFFAOYSA-N
Physicochemical Property
logP
4.4789
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
55.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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
CID: 155512716
ChEMBL ID
CHEMBL4437727
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 50.7 nM
   TI
   LI
   LO
   TS