General Information of the Compound
Compound ID
CP0332300
Compound Name
3-[1,1-di(acetyloxymethyl)propyl]-1-(2'-methoxy-4-biphenylmethyl)-1-{2-[1-(4-methylbenzyl)-4-piperidinyl]ethyl}urea
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Structure
Formula
C39H51N3O6
Molecular Weight
657.852
Canonical SMILES
CCC(COC(C)=O)(COC(C)=O)NC(=O)N(CCC1CCN(Cc2ccc(C)cc2)CC1)Cc1ccc(cc1)-c1ccccc1OC
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InChI
InChI=1S/C39H51N3O6/c1-6-39(27-47-30(3)43,28-48-31(4)44)40-38(45)42(26-34-15-17-35(18-16-34)36-9-7-8-10-37(36)46-5)24-21-32-19-22-41(23-20-32)25-33-13-11-29(2)12-14-33/h7-18,32H,6,19-28H2,1-5H3,(H,40,45)
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InChIKey
JMGLEPYOGSXELD-UHFFFAOYSA-N
Physicochemical Property
logP
6.75952
Rotatable Bonds
15
Heavy Atom Count
48
Polar Areas
97.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
48

"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: 44437542
ChEMBL ID
CHEMBL396447
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
Ki = 1200 nM
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