General Information of the Compound
Compound ID
CP0444590
Compound Name
2-[3-(2-chlorophenyl)carbazol-9-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
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Structure
Formula
C29H25ClN2O2
Molecular Weight
468.984
Canonical SMILES
COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(ccc23)-c2ccccc2Cl)c1
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InChI
InChI=1S/C29H25ClN2O2/c1-31(18-20-8-7-9-22(16-20)34-2)29(33)19-32-27-13-6-4-11-24(27)25-17-21(14-15-28(25)32)23-10-3-5-12-26(23)30/h3-17H,18-19H2,1-2H3
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InChIKey
PANKDBYTFNCXIC-UHFFFAOYSA-N
Physicochemical Property
logP
6.7821
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
34.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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).

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PubChem ID
CID: 155559210
ChEMBL ID
CHEMBL4563441
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: PT01817, Translocator protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 214 nM
   TI
   LI
   LO
   TS
2
Ki = 231.3 nM
   TI
   LI
   LO
   TS