General Information of the Compound
Compound ID
CP0486549
Compound Name
1-{1-[3-((S)-2-Methoxymethyl-pyrrolidin-1-yl)-propyl]-1H-indazol-5-yl}-3-(4-phenoxy-phenyl)-urea
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Structure
Formula
C29H33N5O3
Molecular Weight
499.615
Canonical SMILES
COC[C@@H]1CCCN1CCCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc12
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InChI
InChI=1S/C29H33N5O3/c1-36-21-25-7-5-16-33(25)17-6-18-34-28-15-12-24(19-22(28)20-30-34)32-29(35)31-23-10-13-27(14-11-23)37-26-8-3-2-4-9-26/h2-4,8-15,19-20,25H,5-7,16-18,21H2,1H3,(H2,31,32,35)/t25-/m0/s1
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InChIKey
NQPPFMMJLSFGCB-VWLOTQADSA-N
Physicochemical Property
logP
5.9735
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
80.65
Hydrogen Bond Donor Count
2
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: 44402505
ChEMBL ID
CHEMBL196115
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: PT03304, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32 Homo sapiens (Human)  1
1
IC50 = 82.9 nM
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