General Information of the Compound
Compound ID
CP0515776
Compound Name
1-[2-(4-Ethyl-piperazin-1-yl)-4-methyl-quinolin-6-yl]-3-(4-methoxy-benzyl)-urea
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Structure
Formula
C25H31N5O2
Molecular Weight
433.556
Canonical SMILES
CCN1CCN(CC1)c1cc(C)c2cc(NC(=O)NCc3ccc(OC)cc3)ccc2n1
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InChI
InChI=1S/C25H31N5O2/c1-4-29-11-13-30(14-12-29)24-15-18(2)22-16-20(7-10-23(22)28-24)27-25(31)26-17-19-5-8-21(32-3)9-6-19/h5-10,15-16H,4,11-14,17H2,1-3H3,(H2,26,27,31)
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InChIKey
NRJOWWZUDXWTQE-UHFFFAOYSA-N
Physicochemical Property
logP
4.01542
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
69.73
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44403749
ChEMBL ID
CHEMBL426648
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 442 nM
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