General Information of the Compound
Compound ID
CP0514529
Compound Name
N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
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Structure
Formula
C28H36ClF3N6O3
Molecular Weight
597.082
Canonical SMILES
FC(F)(F)C(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(CC1)C1CCCCC1
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InChI
InChI=1S/C28H36ClF3N6O3/c29-22-8-6-20(7-9-22)16-23(36-24(39)10-13-34-26(41)28(30,31)32)25(40)37-14-11-27(12-15-37,17-38-19-33-18-35-38)21-4-2-1-3-5-21/h6-9,18-19,21,23H,1-5,10-17H2,(H,34,41)(H,36,39)/t23-/m1/s1
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InChIKey
VJBLXWDMNUFOKM-HSZRJFAPSA-N
Physicochemical Property
logP
3.9167
Rotatable Bonds
10
Heavy Atom Count
41
Polar Areas
109.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
41

"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: 44357547
ChEMBL ID
CHEMBL137318
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 = 180 nM
   TI
   LI
   LO
   TS