General Information of the Compound
Compound ID
CP0298320
Compound Name
2-[4-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1-[4-(5-fluoropyridin-2-yl)phenyl]propan-2-ol
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Structure
Formula
C22H26FN3O
Molecular Weight
367.468
Canonical SMILES
CC(C)(C)Cc1cnc([nH]1)C(C)(O)Cc1ccc(cc1)-c1ccc(F)cn1
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InChI
InChI=1S/C22H26FN3O/c1-21(2,3)12-18-14-25-20(26-18)22(4,27)11-15-5-7-16(8-6-15)19-10-9-17(23)13-24-19/h5-10,13-14,27H,11-12H2,1-4H3,(H,25,26)
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InChIKey
WFOBNYAVMIYRCG-UHFFFAOYSA-N
Physicochemical Property
logP
4.6496
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
61.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 25055504
SID: 56391783
ChEMBL ID
CHEMBL1672351
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: PT01996, Bombesin receptor subtype-3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000866 HEK293 AequoScreen Homo sapiens (Human)  1
1
EC50 = 220 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 82 nM