General Information of the Compound
Compound ID
CP0377890
Compound Name
US8748608, 19
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Structure
Formula
C29H33N3O3
Molecular Weight
471.601
Canonical SMILES
COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc-3c(Cc4ccccc-34)c2)CC1
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InChI
InChI=1S/C29H33N3O3/c1-35-28-9-5-4-8-27(28)32-16-14-31(15-17-32)20-24(33)12-13-30-29(34)22-10-11-26-23(19-22)18-21-6-2-3-7-25(21)26/h2-11,19,24,33H,12-18,20H2,1H3,(H,30,34)
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InChIKey
TUZMIWVHPWQEBK-UHFFFAOYSA-N
Physicochemical Property
logP
3.5694
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
65.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 25141533
SID: 56468909
ChEMBL ID
CHEMBL242218
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 = 249 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)  2
1
IC50 = 3.9 nM
   TI
   LI
   LO
   TS
2
Ki = 1.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1230 nM
   TI
   LI
   LO
   TS