General Information of the Compound
Compound ID
CP0379468
Compound Name
CS115
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Structure
Formula
C15H15N5O2
Molecular Weight
297.318
Canonical SMILES
COc1ccc2c(C)nc(Nc3nc(C)cc(=O)[nH]3)nc2c1
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InChI
InChI=1S/C15H15N5O2/c1-8-6-13(21)19-14(16-8)20-15-17-9(2)11-5-4-10(22-3)7-12(11)18-15/h4-7H,1-3H3,(H2,16,17,18,19,20,21)
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InChIKey
JGBVKLZKXUSJRA-UHFFFAOYSA-N
Physicochemical Property
logP
2.08214
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
92.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 135463175
ChEMBL ID
CHEMBL1439622
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: PT02212, Signal transducer and activator of transcription 1-alpha/beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000403 CAL-33 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01503, Signal transducer and activator of transcription 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000403 CAL-33 Homo sapiens (Human)  1
1
IC50 = 33900 nM
   TI
   LI
   LO
   TS