General Information of the Compound
Compound ID
CP0372617
Compound Name
5-(3-Chloro-thiophen-2-yl)-3-p-tolyl-[1,2,4]oxadiazole
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Structure
Formula
C13H9ClN2OS
Molecular Weight
276.748
Canonical SMILES
Cc1ccc(cc1)-c1noc(n1)-c1sccc1Cl
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InChI
InChI=1S/C13H9ClN2OS/c1-8-2-4-9(5-3-8)12-15-13(17-16-12)11-10(14)6-7-18-11/h2-7H,1H3
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InChIKey
SIBOWTMZKPNQFH-UHFFFAOYSA-N
Physicochemical Property
logP
4.42692
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
38.92
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 9965414
SID: 14942293
ChEMBL ID
CHEMBL190172
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 = 1420 nM
   TI
   LI
   LO
   TS
CL000078 T-47D Homo sapiens (Human)  1
1
EC50 = 3660 nM
   TI
   LI
   LO
   TS
CL000095 NCI-H1299 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  1
1
GI50 = 850 nM
   TI
   LI
   LO
   TS