General Information of the Compound
Compound ID
CP0136672
Compound Name
2-[6-(3-acetamidophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
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Formula
C16H13N3O3S2
Molecular Weight
359.432
Canonical SMILES
CC(=O)Nc1cccc(c1)-c1cc2ncnc(SCC(O)=O)c2s1
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InChI
InChI=1S/C16H13N3O3S2/c1-9(20)19-11-4-2-3-10(5-11)13-6-12-15(24-13)16(18-8-17-12)23-7-14(21)22/h2-6,8H,7H2,1H3,(H,19,20)(H,21,22)
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InChIKey
QITKDVLQZKEZLA-UHFFFAOYSA-N
Physicochemical Property
logP
3.4934
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
92.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
24

"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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ChEMBL ID
CHEMBL4747753
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: PT02503, Serine/threonine-protein kinase 17B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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