General Information of the Compound
Compound ID
CP0429022
Compound Name
N-(cyclobutylmethyl)-3-[[4-(pyrrol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
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Structure
Formula
C27H26N4O2
Molecular Weight
438.531
Canonical SMILES
O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccc2)c2ccccc12
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InChI
InChI=1S/C27H26N4O2/c32-26(30-24-11-6-14-28-25(24)27(33)29-17-19-7-5-8-19)23-13-12-20(18-31-15-3-4-16-31)21-9-1-2-10-22(21)23/h1-4,6,9-16,19H,5,7-8,17-18H2,(H,29,33)(H,30,32)
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InChIKey
MXHPCVFJFJSCMB-UHFFFAOYSA-N
Physicochemical Property
logP
4.8668
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
76.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 11655065
SID: 16758582
ChEMBL ID
CHEMBL2316408
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
CL000107 HEK293S Homo sapiens (Human)  2
1
EC50 = 170 nM
   TI
   LI
   LO
   TS
2
IC50 = 89000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 340 nM
   TI
   LI
   LO
   TS