General Information of the Compound
Compound ID
CP0453037
Compound Name
8-chloro-11-[4-(2,2-difluoro-benzo[1,3]dioxol-4-ylmethyl)-piperazin-1-yl]-5H-dibenzo[b,e][1,4]diazepine
    Show/Hide
Structure
Formula
C25H21ClF2N4O2
Molecular Weight
482.918
Canonical SMILES
FC1(F)Oc2cccc(CN3CCN(CC3)C3=Nc4cc(Cl)ccc4Nc4ccccc34)c2O1
    Show/Hide
InChI
InChI=1S/C25H21ClF2N4O2/c26-17-8-9-20-21(14-17)30-24(18-5-1-2-6-19(18)29-20)32-12-10-31(11-13-32)15-16-4-3-7-22-23(16)34-25(27,28)33-22/h1-9,14,29H,10-13,15H2
    Show/Hide
InChIKey
KWRGIOCXQHUGEL-UHFFFAOYSA-N
Physicochemical Property
logP
5.6146
Rotatable Bonds
2
Heavy Atom Count
34
Polar Areas
49.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 136043855
ChEMBL ID
CHEMBL384634
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3106 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 8 nM
   TI
   LI
   LO
   TS