General Information of the Compound
Compound ID
CP0192010
Compound Name
6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
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Structure
Formula
C23H21ClN2O4S
Molecular Weight
456.951
Canonical SMILES
COc1cc(ccc1OCC(C)(C)O)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1
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InChI
InChI=1S/C23H21ClN2O4S/c1-23(2,28)12-30-18-9-8-16(10-19(18)29-3)26-13-25-17-11-20(31-21(17)22(26)27)14-4-6-15(24)7-5-14/h4-11,13,28H,12H2,1-3H3
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InChIKey
GRPZZKMUWKOODM-UHFFFAOYSA-N
Physicochemical Property
logP
4.9259
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
73.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 16718619
SID: 26672672
ChEMBL ID
CHEMBL3589154
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 13 nM
   TI
   LI
   LO
   TS
2
IC50 = 16 nM
   TI
   LI
   LO
   TS