General Information of the Compound
Compound ID
CP0481802
Compound Name
methyl 2-(adamantane-1-carbonylamino)-5-ethyl-4-methylthiophene-3-carboxylate
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Structure
Formula
C20H27NO3S
Molecular Weight
361.507
Canonical SMILES
CCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C
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InChI
InChI=1S/C20H27NO3S/c1-4-15-11(2)16(18(22)24-3)17(25-15)21-19(23)20-8-12-5-13(9-20)7-14(6-12)10-20/h12-14H,4-10H2,1-3H3,(H,21,23)
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InChIKey
LMFJEFWVETVREV-UHFFFAOYSA-N
Physicochemical Property
logP
4.56042
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
55.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 155538552
ChEMBL ID
CHEMBL4476681
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 = 2120 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
EC50 = 371 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5.92 nM
   TI
   LI
   LO
   TS