General Information of the Compound
Compound ID
CP0549292
Compound Name
US8618303, 26
    Show/Hide
Structure
Formula
C27H23ClFN3O3
Molecular Weight
491.95
Canonical SMILES
CN([C@@H]1CN(C[C@@]1(C)c1ccc(Cl)cc1)C(=O)c1ccc(cc1)C#N)C(=O)Oc1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C27H23ClFN3O3/c1-27(20-7-9-21(28)10-8-20)17-32(25(33)19-5-3-18(15-30)4-6-19)16-24(27)31(2)26(34)35-23-13-11-22(29)12-14-23/h3-14,24H,16-17H2,1-2H3/t24-,27+/m1/s1
    Show/Hide
InChIKey
WVXVWLFBEVQQOL-SQHAQQRYSA-N
Physicochemical Property
logP
5.26388
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
73.64
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
35

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 57414881
SID: 136973270
ChEMBL ID
CHEMBL3680202
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: PT01199, Neuromedin-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 629.4 nM
   TI
   LI
   LO
   TS