General Information of the Compound
Compound ID
CP0497501
Compound Name
5-tert-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide
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Structure
Formula
C24H34Cl2N4O
Molecular Weight
465.469
Canonical SMILES
Cc1c(cc(n1C)C(C)(C)C)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
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InChI
InChI=1S/C24H34Cl2N4O/c1-17-18(16-21(28(17)5)24(2,3)4)23(31)27-10-7-11-29-12-14-30(15-13-29)20-9-6-8-19(25)22(20)26/h6,8-9,16H,7,10-15H2,1-5H3,(H,27,31)
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InChIKey
XXOSGQBANRFRIF-UHFFFAOYSA-N
Physicochemical Property
logP
4.87992
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
40.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 49863567
ChEMBL ID
CHEMBL1213674
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 163 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1021 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 375 nM
   TI
   LI
   LO
   TS