General Information of the Compound
Compound ID
CP0560882
Compound Name
1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
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Structure
Formula
C30H34N4O2S
Molecular Weight
514.695
Canonical SMILES
Cc1cccc2sc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)nc12
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InChI
InChI=1S/C30H34N4O2S/c1-23-9-8-14-27-28(23)31-29(37-27)32-30(35)34(18-17-33-19-21-36-22-20-33)16-15-26(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,26H,15-22H2,1H3,(H,31,32,35)
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InChIKey
XUCCLIRSYCGFRB-UHFFFAOYSA-N
Physicochemical Property
logP
5.99302
Rotatable Bonds
9
Heavy Atom Count
37
Polar Areas
57.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 73350406
ChEMBL ID
CHEMBL2377742
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: PT01916, Extracellular calcium-sensing receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 600 nM
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