General Information of the Compound
Compound ID
CP0482611
Compound Name
1,5-dimethyl-6-[2-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]pyrimidine-2,4-dione
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Structure
Formula
C22H20N4O3S
Molecular Weight
420.494
Canonical SMILES
Cc1cc(Oc2ncnc3sc4CCCc4c23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
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InChI
InChI=1S/C22H20N4O3S/c1-11-9-13(7-8-14(11)18-12(2)19(27)25-22(28)26(18)3)29-20-17-15-5-4-6-16(15)30-21(17)24-10-23-20/h7-10H,4-6H2,1-3H3,(H,25,27,28)
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InChIKey
QLFONZXDWOHSDK-UHFFFAOYSA-N
Physicochemical Property
logP
3.64314
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
89.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 155526938
ChEMBL ID
CHEMBL4458646
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS