General Information of the Compound
Compound ID
CP0167372
Compound Name
US8748608, 20
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Structure
Formula
C28H30Cl2N4O3
Molecular Weight
541.479
Canonical SMILES
CC(=O)OC(CCNC(=O)c1ccc(cc1)-c1ccccn1)CN1CCN(CC1)c1cccc(Cl)c1Cl
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InChI
InChI=1S/C28H30Cl2N4O3/c1-20(35)37-23(19-33-15-17-34(18-16-33)26-7-4-5-24(29)27(26)30)12-14-32-28(36)22-10-8-21(9-11-22)25-6-2-3-13-31-25/h2-11,13,23H,12,14-19H2,1H3,(H,32,36)
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InChIKey
KSTDXOPMADKXRO-UHFFFAOYSA-N
Physicochemical Property
logP
4.9292
Rotatable Bonds
9
Heavy Atom Count
37
Polar Areas
74.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 44427835
ChEMBL ID
CHEMBL242434
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 134 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
EC50 = 3.9 nM
   TI
   LI
   LO
   TS
2
IC50 = 5.4 nM
   TI
   LI
   LO
   TS
3
Ki = 11.7 nM
   TI
   LI
   LO
   TS