General Information of the Compound
Compound ID
CP0505438
Compound Name
2-chloro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
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Structure
Formula
C21H14ClN3O2
Molecular Weight
375.815
Canonical SMILES
Clc1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(o1)-c1ccccc1
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InChI
InChI=1S/C21H14ClN3O2/c22-18-9-5-4-8-17(18)19(26)23-16-12-10-15(11-13-16)21-25-24-20(27-21)14-6-2-1-3-7-14/h1-13H,(H,23,26)
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InChIKey
WBYRHHSGTGEDGI-UHFFFAOYSA-N
Physicochemical Property
logP
5.3093
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
68.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 1300425
ChEMBL ID
CHEMBL1824913
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: PT04361, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000336 HEPM Homo sapiens (Human)  1
1
IC50 = 89 nM
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