General Information of the Compound
Compound ID
CP0132948
Compound Name
2-Methoxy-N-(3-morpholin-4-yl-propyl)-4-[3-(3-phenoxy-phenyl)-ureido]-benzamide
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Structure
Formula
C28H32N4O5
Molecular Weight
504.587
Canonical SMILES
COc1cc(NC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C(=O)NCCCN1CCOCC1
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InChI
InChI=1S/C28H32N4O5/c1-35-26-20-22(11-12-25(26)27(33)29-13-6-14-32-15-17-36-18-16-32)31-28(34)30-21-7-5-10-24(19-21)37-23-8-3-2-4-9-23/h2-5,7-12,19-20H,6,13-18H2,1H3,(H,29,33)(H2,30,31,34)
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InChIKey
KCKIWWYHRZPHRB-UHFFFAOYSA-N
Physicochemical Property
logP
4.5836
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
101.16
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 44394909
ChEMBL ID
CHEMBL187093
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 70 nM
   TI
   LI
   LO
   TS
2
IC50 = 110 nM
   TI
   LI
   LO
   TS
Protein ID: PT02767, Melanin-concentrating hormone receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS