General Information of the Compound
Compound ID
CP0433388
Compound Name
1-{2-[(1S)-(Methylaminoacetamido)-2-methylpropyl]-4-chlorophenyl}-4-[(2R)-methyl-3-(2-methoxy-4-dichlorophenyl)propionyl]piperazine
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Structure
Formula
C28H38Cl2N4O3
Molecular Weight
549.543
Canonical SMILES
CNCC(=O)N[C@@H](C(C)C)c1cc(Cl)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1OC
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InChI
InChI=1S/C28H38Cl2N4O3/c1-18(2)27(32-26(35)17-31-4)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)19(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-16,18-19,27,31H,10-14,17H2,1-5H3,(H,32,35)/t19-,27+/m1/s1
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InChIKey
CETOWTIWZXCWLA-WINIVTDRSA-N
Physicochemical Property
logP
4.5621
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
73.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 44577092
ChEMBL ID
CHEMBL467586
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 = 160 nM
   TI
   LI
   LO
   TS
Protein ID: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 290 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01804, Melanocortin receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 13 nM
   TI
   LI
   LO
   TS