General Information of the Compound
Compound ID
CP0016918
Compound Name
8-(6-aminopyridin-3-yl)oxy-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide
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Structure
Formula
C15H12N4O2S2
Molecular Weight
344.421
Canonical SMILES
NC(=O)c1sc(Oc2ccc(N)nc2)c-2c1CCc1cnsc-21
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InChI
InChI=1S/C15H12N4O2S2/c16-10-4-2-8(6-18-10)21-15-11-9(13(22-15)14(17)20)3-1-7-5-19-23-12(7)11/h2,4-6H,1,3H2,(H2,16,18)(H2,17,20)
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InChIKey
MIRNBYWEECOSRO-UHFFFAOYSA-N
Physicochemical Property
logP
2.8386
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
104.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
23

"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: 126511850
ChEMBL ID
CHEMBL4074204
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: PT01975, Cyclin-dependent kinase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000104 SW620 Homo sapiens (Human)  1
1
EC50 = 2.3 nM
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