General Information of the Compound
Compound ID
CP0466920
Compound Name
2-Chloro-5-[5-(3-chloro-thiophen-2-yl)-[1,2,4]oxadiazol-3-yl]-pyridine
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Structure
Formula
C11H5Cl2N3OS
Molecular Weight
298.154
Canonical SMILES
Clc1ccsc1-c1nc(no1)-c1ccc(Cl)nc1
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InChI
InChI=1S/C11H5Cl2N3OS/c12-7-3-4-18-9(7)11-15-10(16-17-11)6-1-2-8(13)14-5-6/h1-5H
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InChIKey
WANXSMAQHBOXBV-UHFFFAOYSA-N
Physicochemical Property
logP
4.1669
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
51.81
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
18

"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: 9966013
SID: 14942932
ChEMBL ID
CHEMBL189946
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: PT01014, Caspase-3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  1
1
EC50 = 290 nM
   TI
   LI
   LO
   TS
CL000078 T-47D Homo sapiens (Human)  1
1
EC50 = 750 nM
   TI
   LI
   LO
   TS
CL000095 NCI-H1299 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS