General Information of the Compound
Compound ID
CP0442722
Compound Name
(R)-5-guanidino-2-(2-(naphthalen-1-yl)acetamido)-N-(4-(trifluoromethyl)benzyl)pentanamide
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Structure
Formula
C26H28F3N5O2
Molecular Weight
499.537
Canonical SMILES
NC(=N)NCCC[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCc1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C26H28F3N5O2/c27-26(28,29)20-12-10-17(11-13-20)16-33-24(36)22(9-4-14-32-25(30)31)34-23(35)15-19-7-3-6-18-5-1-2-8-21(18)19/h1-3,5-8,10-13,22H,4,9,14-16H2,(H,33,36)(H,34,35)(H4,30,31,32)/t22-/m1/s1
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InChIKey
SAQPKSYQYLDSSI-JOCHJYFZSA-N
Physicochemical Property
logP
3.46557
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
120.1
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
3
Complexity
36

"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: 44417977
ChEMBL ID
CHEMBL217193
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 243 nM
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