General Information of the Compound
Compound ID
CP0553698
Compound Name
1-(4-(3-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)propoxy)phenyl)-5-fluoro-2-(pyridin-2-yl)-1H-benzo[d]imidazole
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Structure
Formula
C27H29FN4O
Molecular Weight
444.554
Canonical SMILES
C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(cc1)-n1c(nc2cc(F)ccc12)-c1ccccn1
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InChI
InChI=1S/C27H29FN4O/c1-19-7-8-20(2)31(19)16-5-17-33-23-12-10-22(11-13-23)32-26-14-9-21(28)18-25(26)30-27(32)24-6-3-4-15-29-24/h3-4,6,9-15,18-20H,5,7-8,16-17H2,1-2H3/t19-,20-/m1/s1
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InChIKey
OLAAQSCYHCAGCO-WOJBJXKFSA-N
Physicochemical Property
logP
5.8683
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
43.18
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 11711947
SID: 16816827
ChEMBL ID
CHEMBL497354
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5.1 nM
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