General Information of the Compound
Compound ID
CP0555916
Compound Name
1-methyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]pyrrole-2-carboxamide
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Structure
Formula
C19H23N5O
Molecular Weight
337.427
Canonical SMILES
Cn1cccc1C(=O)Nc1nc2ccccc2n1CCN1CCCC1
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InChI
InChI=1S/C19H23N5O/c1-22-10-6-9-17(22)18(25)21-19-20-15-7-2-3-8-16(15)24(19)14-13-23-11-4-5-12-23/h2-3,6-10H,4-5,11-14H2,1H3,(H,20,21,25)
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InChIKey
UGBPFTYLROBQSJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.7229
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
55.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 118725852
ChEMBL ID
CHEMBL3394002
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: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 765 nM
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