General Information of the Compound
Compound ID
CP0400951
Compound Name
N-(1-adamantyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
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Structure
Formula
C23H28N2O
Molecular Weight
348.49
Canonical SMILES
Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1
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InChI
InChI=1S/C23H28N2O/c1-15-8-21(16(2)25(15)20-6-4-3-5-7-20)22(26)24-23-12-17-9-18(13-23)11-19(10-17)14-23/h3-8,17-19H,9-14H2,1-2H3,(H,24,26)
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InChIKey
DJKXVZISGWNZQG-UHFFFAOYSA-N
Physicochemical Property
logP
4.79274
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
34.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 134157932
ChEMBL ID
CHEMBL3982062
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 = 518.2 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 = 108.6 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7.59 nM
   TI
   LI
   LO
   TS