General Information of the Compound
Compound ID
CP0394001
Compound Name
methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate
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Structure
Formula
C17H22N2O3
Molecular Weight
302.374
Canonical SMILES
COC(=O)c1[nH]ccc1NC(=O)C12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C17H22N2O3/c1-22-15(20)14-13(2-3-18-14)19-16(21)17-7-10-4-11(8-17)6-12(5-10)9-17/h2-3,10-12,18H,4-9H2,1H3,(H,19,21)
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InChIKey
MZLQHYLADMSPOH-UHFFFAOYSA-N
Physicochemical Property
logP
2.9562
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
71.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 155568851
ChEMBL ID
CHEMBL4593144
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 = 2141.79 nM
   TI
   LI
   LO
   TS