General Information of the Compound
Compound ID
CP0390506
Compound Name
(4R,5S)-4-(4-Fluoro-phenyl)-1-methyl-piperidine-3-carboxylic acid {(R)-3-[6-(4-chloro-phenylsulfanyl)-2-(4-methoxy-phenyl)-3-oxo-2,3-dihydro-pyridazin-4-yl]-1-methyl-propyl}-amide
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Structure
Formula
C34H36ClFN4O3S
Molecular Weight
635.205
Canonical SMILES
COc1ccc(cc1)-n1nc(Sc2ccc(Cl)cc2)cc(CC[C@@H](C)NC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(F)cc2)c1=O
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InChI
InChI=1S/C34H36ClFN4O3S/c1-22(37-33(41)31-21-39(2)19-18-30(31)23-6-10-26(36)11-7-23)4-5-24-20-32(44-29-16-8-25(35)9-17-29)38-40(34(24)42)27-12-14-28(43-3)15-13-27/h6-17,20,22,30-31H,4-5,18-19,21H2,1-3H3,(H,37,41)/t22-,30-,31+/m1/s1
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InChIKey
LPZBXKUELQDVOX-OGZQLISNSA-N
Physicochemical Property
logP
6.3576
Rotatable Bonds
10
Heavy Atom Count
44
Polar Areas
76.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 44397356
ChEMBL ID
CHEMBL186557
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: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 4.7 nM
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