General Information of the Compound
Compound ID
CP0533013
Compound Name
2-(4-methylpiperazin-1-yl)-1-(9-pentylcarbazol-3-yl)ethanone
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Structure
Formula
C24H31N3O
Molecular Weight
377.532
Canonical SMILES
CCCCCn1c2ccccc2c2cc(ccc12)C(=O)CN1CCN(C)CC1
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InChI
InChI=1S/C24H31N3O/c1-3-4-7-12-27-22-9-6-5-8-20(22)21-17-19(10-11-23(21)27)24(28)18-26-15-13-25(2)14-16-26/h5-6,8-11,17H,3-4,7,12-16,18H2,1-2H3
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InChIKey
VVZHXQWFMJFZJS-UHFFFAOYSA-N
Physicochemical Property
logP
4.4148
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
28.48
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 73354101
ChEMBL ID
CHEMBL2441266
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 398 nM
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