General Information of the Compound
Compound ID
CP0505816
Compound Name
3-Acetylamino-N-[(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-propionamide
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Structure
Formula
C28H39ClN6O3
Molecular Weight
543.112
Canonical SMILES
CC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(CC1)C1CCCCC1
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InChI
InChI=1S/C28H39ClN6O3/c1-21(36)31-14-11-26(37)33-25(17-22-7-9-24(29)10-8-22)27(38)34-15-12-28(13-16-34,18-35-20-30-19-32-35)23-5-3-2-4-6-23/h7-10,19-20,23,25H,2-6,11-18H2,1H3,(H,31,36)(H,33,37)/t25-/m1/s1
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InChIKey
MFSVKNACCTUIEJ-RUZDIDTESA-N
Physicochemical Property
logP
3.3743
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
109.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 10165866
SID: 15159024
ChEMBL ID
CHEMBL342590
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 = 12 nM
   TI
   LI
   LO
   TS