General Information of the Compound
Compound ID
CP0391020
Compound Name
2-chloro-N-[8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-nicotinamide
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Structure
Formula
C24H22Cl2N6O
Molecular Weight
481.387
Canonical SMILES
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2N(NC(=O)c2cccnc2Cl)c2ccccc12
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InChI
InChI=1S/C24H22Cl2N6O/c1-30-11-13-31(14-12-30)23-17-5-2-3-7-20(17)32(21-9-8-16(25)15-19(21)28-23)29-24(33)18-6-4-10-27-22(18)26/h2-10,15H,11-14H2,1H3,(H,29,33)
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InChIKey
CRZNBNPCQMURSC-UHFFFAOYSA-N
Physicochemical Property
logP
4.5106
Rotatable Bonds
2
Heavy Atom Count
33
Polar Areas
64.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 44415578
ChEMBL ID
CHEMBL384500
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 = 11 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 = 630 nM
   TI
   LI
   LO
   TS