General Information of the Compound
Compound ID
CP0763973
Compound Name
SID4256280
    Show/Hide
Structure
Formula
C15H14O4S
Molecular Weight
290.34
Canonical SMILES
CCOC(=O)/C=C(\C)Sc1cc(=O)oc2ccccc12
    Show/Hide
InChI
InChI=1S/C15H14O4S/c1-3-18-14(16)8-10(2)20-13-9-15(17)19-12-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3/b10-8+
    Show/Hide
InChIKey
DSVYARVFQKRRBA-CSKARUKUSA-N
Physicochemical Property
logP
3.352
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
56.51
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
20

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 744370
ChEMBL ID
CHEMBL1559383
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: PT06417, Acyl-homoserine lactone acylase PvdQ
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
AC50 = 23876 nM
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 25929 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 14581 nM
   TI
   LI
   LO
   TS
Protein ID: PT06101, Latent membrane protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
AC50 = 37311 nM
   TI
   LI
   LO
   TS