General Information of the Compound
Compound ID
CP0389093
Compound Name
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
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Structure
Formula
C38H44N8O5
Molecular Weight
692.821
Canonical SMILES
CCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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InChI
InChI=1S/C38H44N8O5/c1-3-4-12-31(36(49)45-32(35(39)48)18-27-20-41-30-13-8-7-11-29(27)30)44-37(50)33(17-24-14-15-25-9-5-6-10-26(25)16-24)46-38(51)34(43-23(2)47)19-28-21-40-22-42-28/h5-11,13-16,20-22,31-34,41H,3-4,12,17-19H2,1-2H3,(H2,39,48)(H,40,42)(H,43,47)(H,44,50)(H,45,49)(H,46,51)/t31-,32-,33+,34-/m0/s1
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InChIKey
JXCZYVVQVLLWMQ-HVRNLMOBSA-N
Physicochemical Property
logP
2.7067
Rotatable Bonds
17
Heavy Atom Count
51
Polar Areas
203.96
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
6
Complexity
51

"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: 145980198
ChEMBL ID
CHEMBL4282109
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 = 255 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 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 = 133 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 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 = 418 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 nM
   TI
   LI
   LO
   TS