General Information of the Compound
Compound ID
CP0807820
Compound Name
SID24826455
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Structure
Formula
C15H12N2O2
Molecular Weight
252.273
Canonical SMILES
c1ccn2cc(-c3ccc4c(c3)OCCO4)nc2c1
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InChI
InChI=1S/C15H12N2O2/c1-2-6-17-10-12(16-15(17)3-1)11-4-5-13-14(9-11)19-8-7-18-13/h1-6,9-10H,7-8H2
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InChIKey
PJPWEMITJSQDRX-UHFFFAOYSA-N
Physicochemical Property
logP
2.7725
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
35.76
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 854979
SID: 14917251
ChEMBL ID
CHEMBL1577174
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 = 73119 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 ~ 29092.9 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 = 16068 nM
   TI
   LI
   LO
   TS