General Information of the Compound
Compound ID
CP0943905
Compound Name
N-[3-Cyano-4-(3-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)-6-(4-fluoro-2-hydroxyphenyl)pyridin-2-yl]furan-2-carboxamide hydrochloride
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Structure
Formula
C28H25ClFN5O4
Molecular Weight
549.99
Canonical SMILES
CN(C)CCNC(=O)c1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1.Cl
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InChI
InChI=1S/C28H24FN5O4.ClH/c1-34(2)11-10-31-27(36)18-6-3-5-17(13-18)21-15-23(20-9-8-19(29)14-24(20)35)32-26(22(21)16-30)33-28(37)25-7-4-12-38-25;/h3-9,12-15,35H,10-11H2,1-2H3,(H,31,36)(H,32,33,37);1H
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InChIKey
GQMXYVVSNDVDBX-UHFFFAOYSA-N
Physicochemical Property
logP
4.69048
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
131.49
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 136016485
ChEMBL ID
CHEMBL1171483
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 = 20 nM
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