General Information of the Compound
Compound ID
CP0441673
Compound Name
1-(3-((2S,4R)-1-((R)-2-amino-3-phenylpropanoyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-2-yl)propyl)guanidine
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Structure
Formula
C28H35N5O2
Molecular Weight
473.621
Canonical SMILES
N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
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InChI
InChI=1S/C28H35N5O2/c29-26(16-20-7-2-1-3-8-20)27(34)33-18-25(17-24(33)11-6-14-32-28(30)31)35-19-21-12-13-22-9-4-5-10-23(22)15-21/h1-5,7-10,12-13,15,24-26H,6,11,14,16-19,29H2,(H4,30,31,32)/t24-,25+,26+/m0/s1
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InChIKey
ZPOQUKYSTRZAFA-JIMJEQGWSA-N
Physicochemical Property
logP
2.9495
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
119.96
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 11845813
SID: 17158598
ChEMBL ID
CHEMBL379879
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 = 871 nM
   TI
   LI
   LO
   TS
2
Ki = 1244 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 = 291 nM
   TI
   LI
   LO
   TS
2
Ki = 305 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 = 151 nM
   TI
   LI
   LO
   TS
2
Ki = 381 nM
   TI
   LI
   LO
   TS