General Information of the Compound
Compound ID
CP0483596
Compound Name
Azetidine-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide
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Structure
Formula
C27H37ClN6O2
Molecular Weight
513.086
Canonical SMILES
Clc1ccc(C[C@@H](NC(=O)C2CNC2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1
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InChI
InChI=1S/C27H37ClN6O2/c28-23-8-6-20(7-9-23)14-24(32-25(35)21-15-29-16-21)26(36)33-12-10-27(11-13-33,17-34-19-30-18-31-34)22-4-2-1-3-5-22/h6-9,18-19,21-22,24,29H,1-5,10-17H2,(H,32,35)/t24-/m1/s1
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InChIKey
KHNQSRNCDZKWEG-XMMPIXPASA-N
Physicochemical Property
logP
3.0675
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
92.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 10128451
SID: 15118000
ChEMBL ID
CHEMBL335779
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: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 16 nM
   TI
   LI
   LO
   TS