General Information of the Compound
Compound ID
CP0399828
Compound Name
(R)-1-(4-Fluoro-phenyl)-piperazine-2-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
C32H33ClFN5O3S
Molecular Weight
622.166
Canonical SMILES
COc1ccc(cc1)-n1nc(Sc2ccc(Cl)cc2)cc(CC[C@@H](C)NC(=O)[C@H]2CNCCN2c2ccc(F)cc2)c1=O
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InChI
InChI=1S/C32H33ClFN5O3S/c1-21(36-31(40)29-20-35-17-18-38(29)25-9-7-24(34)8-10-25)3-4-22-19-30(43-28-15-5-23(33)6-16-28)37-39(32(22)41)26-11-13-27(42-2)14-12-26/h5-16,19,21,29,35H,3-4,17-18,20H2,1-2H3,(H,36,40)/t21-,29-/m1/s1
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InChIKey
HZMVJLWFSIUIPU-ONOMSOESSA-N
Physicochemical Property
logP
5.1005
Rotatable Bonds
10
Heavy Atom Count
43
Polar Areas
88.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 44397661
ChEMBL ID
CHEMBL362314
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 = 950 nM
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