General Information of the Compound
Compound ID
CP0385072
Compound Name
ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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Structure
Formula
C22H29NO3S
Molecular Weight
387.545
Canonical SMILES
CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2CCCCc12
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InChI
InChI=1S/C22H29NO3S/c1-2-26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(8-13)12-22/h13-15H,2-12H2,1H3,(H,23,25)
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InChIKey
KFAHCXHRNCAASD-UHFFFAOYSA-N
Physicochemical Property
logP
4.9585
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
55.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 2846758
ChEMBL ID
CHEMBL3909238
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 = 1008.48 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 474.9 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.15 nM
   TI
   LI
   LO
   TS