General Information of the Compound
Compound ID
CP0448306
Compound Name
N-[3-cyano-4-[3-[3-(ethylamino)pentanoylamino]phenyl]-6-(4-fluoro-2-hydroxyphenyl)pyridin-2-yl]furan-2-carboxamide
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Structure
Formula
C30H28FN5O4
Molecular Weight
541.583
Canonical SMILES
CCNC(CC)CC(=O)Nc1cccc(c1)-c1cc(nc(NC(=O)c2ccco2)c1C#N)-c1ccc(F)cc1O
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InChI
InChI=1S/C30H28FN5O4/c1-3-20(33-4-2)15-28(38)34-21-8-5-7-18(13-21)23-16-25(22-11-10-19(31)14-26(22)37)35-29(24(23)17-32)36-30(39)27-9-6-12-40-27/h5-14,16,20,33,37H,3-4,15H2,1-2H3,(H,34,38)(H,35,36,39)
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InChIKey
LQGKAOHALGAYHK-UHFFFAOYSA-N
Physicochemical Property
logP
5.69398
Rotatable Bonds
10
Heavy Atom Count
40
Polar Areas
140.28
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 136016479
ChEMBL ID
CHEMBL1170896
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: PT02017, KiSS-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 8 nM
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