General Information of the Compound
Compound ID
CP0187002
Compound Name
(3,4-DICHLOROPHENYL)(MORPHOLINO)METHANETHIONE
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Structure
Formula
C11H11Cl2NOS
Molecular Weight
276.188
Canonical SMILES
Clc1ccc(cc1Cl)C(=S)N1CCOCC1
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InChI
InChI=1S/C11H11Cl2NOS/c12-9-2-1-8(7-10(9)13)11(16)14-3-5-15-6-4-14/h1-2,7H,3-6H2
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InChIKey
UGCXYBULZQHULY-UHFFFAOYSA-N
Physicochemical Property
logP
3.0011
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
16

"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: 895402
ChEMBL ID
CHEMBL2262744
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: PT04442, D-3-phosphoglycerate dehydrogenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000588 SiHa Homo sapiens (Human)  2
1
IC50 = 5600 nM
   TI
   LI
   LO
   TS
2
IC50 = 19100 nM
   TI
   LI
   LO
   TS
CL000018 HL-60 Homo sapiens (Human)  2
1
IC50 = 7000 nM
   TI
   LI
   LO
   TS
2
IC50 = 24300 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000018 HL-60 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS