General Information of the Compound
Compound ID
CP0415193
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-(dibenzylamino)propanamide
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Structure
Formula
C40H49ClN6O2
Molecular Weight
681.325
Canonical SMILES
Clc1ccc(C[C@@H](NC(=O)CCN(Cc2ccccc2)Cc2ccccc2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1
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InChI
InChI=1S/C40H49ClN6O2/c41-36-18-16-32(17-19-36)26-37(44-38(48)20-23-45(27-33-10-4-1-5-11-33)28-34-12-6-2-7-13-34)39(49)46-24-21-40(22-25-46,29-47-31-42-30-43-47)35-14-8-3-9-15-35/h1-2,4-7,10-13,16-19,30-31,35,37H,3,8-9,14-15,20-29H2,(H,44,48)/t37-/m1/s1
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InChIKey
OIYKMXFSNDBSER-DIPNUNPCSA-N
Physicochemical Property
logP
6.9406
Rotatable Bonds
14
Heavy Atom Count
49
Polar Areas
83.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
49

"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: 44357528
ChEMBL ID
CHEMBL340959
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 = 110 nM
   TI
   LI
   LO
   TS