General Information of the Compound
Compound ID
CP0566452
Compound Name
(3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-pyridin-3-ylmethanol
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Structure
Formula
C15H14ClN3OS
Molecular Weight
319.817
Canonical SMILES
Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl
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InChI
InChI=1S/C15H14ClN3OS/c1-7-10-12(17)14(13(20)9-4-3-5-18-6-9)21-15(10)19-8(2)11(7)16/h3-6,13,20H,17H2,1-2H3
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InChIKey
JZNLJFFNNQDKPN-UHFFFAOYSA-N
Physicochemical Property
logP
3.62544
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
72.03
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 155556079
ChEMBL ID
CHEMBL4552707
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: PT01156, Muscarinic acetylcholine receptor M4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01736, Muscarinic acetylcholine receptor M4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS