General Information of the Compound
Compound ID
CP0520212
Compound Name
US9359372, DC037022
    Show/Hide
Structure
Formula
C19H21NO4
Molecular Weight
327.38
Canonical SMILES
COc1cc2CCN3Cc4cc(O)c(O)cc4CC3c2cc1OC
    Show/Hide
InChI
InChI=1S/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3
    Show/Hide
InChIKey
VAKIESMDOCVMDV-UHFFFAOYSA-N
Physicochemical Property
logP
2.7705
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
62.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
24

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 14138285
SID: 163442018
ChEMBL ID
CHEMBL3912178
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)  2
1
IC50 = 1008.16 nM
   TI
   LI
   LO
   TS
2
Ki = 497.87 nM
   TI
   LI
   LO
   TS