General Information of the Compound
Compound ID
CP0404786
Compound Name
ethyl N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]carbamate
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Structure
Formula
C29H34Cl2N4O3S
Molecular Weight
589.589
Canonical SMILES
CCOC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
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InChI
InChI=1S/C29H34Cl2N4O3S/c1-2-38-29(37)33-26(18-21-9-10-23(30)19-25(21)31)28(36)35-15-13-34(14-16-35)27-8-4-3-6-22(27)20-32-12-11-24-7-5-17-39-24/h3-10,17,19,26,32H,2,11-16,18,20H2,1H3,(H,33,37)/t26-/m1/s1
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InChIKey
MTHZQNMVJGFKRT-AREMUKBSSA-N
Physicochemical Property
logP
5.3932
Rotatable Bonds
11
Heavy Atom Count
39
Polar Areas
73.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
39

"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: 44400932
ChEMBL ID
CHEMBL194393
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: PT01325, Melanocortin receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 800 nM
   TI
   LI
   LO
   TS
Protein ID: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 4.6 nM
   TI
   LI
   LO
   TS