General Information of the Compound
Compound ID
CP0440775
Compound Name
(2S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-[(1S)-2-(methylamino)-1-(2-naphthalenylmethyl)-2-oxoethyl]-3-oxo-2-propyl-1-piperazinyl}-2-oxoethyl)-2-piperidinecarboxamide
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Structure
Formula
C36H44FN5O4
Molecular Weight
629.777
Canonical SMILES
CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1
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InChI
InChI=1S/C36H44FN5O4/c1-3-8-31-36(46)42(32(34(44)38-2)23-25-12-15-26-9-4-5-10-27(26)21-25)20-19-41(31)35(45)30(22-24-13-16-28(37)17-14-24)40-33(43)29-11-6-7-18-39-29/h4-5,9-10,12-17,21,29-32,39H,3,6-8,11,18-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t29-,30-,31+,32+/m1/s1
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InChIKey
DEMSFZJYAYNEHZ-ZRTHHSRSSA-N
Physicochemical Property
logP
3.3451
Rotatable Bonds
11
Heavy Atom Count
46
Polar Areas
110.85
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
46

"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: 44569176
ChEMBL ID
CHEMBL448410
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)  2
1
EC50 = 44 nM
   TI
   LI
   LO
   TS
2
Ki = 155 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)  2
1
EC50 = 0.9 nM
   TI
   LI
   LO
   TS
2
Ki = 5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 69 nM
   TI
   LI
   LO
   TS
2
Ki = 100 nM
   TI
   LI
   LO
   TS