General Information of the Compound
Compound ID
CP0550972
Compound Name
US8618303, 17
    Show/Hide
Structure
Formula
C29H26ClFN4O4
Molecular Weight
549.002
Canonical SMILES
CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc(cc1)-c1noc(C)n1
    Show/Hide
InChI
InChI=1S/C29H26ClFN4O4/c1-18-32-26(33-39-18)20-4-6-21(7-5-20)27(36)35-16-25(19-8-10-22(30)11-9-19)29(2,17-35)34(3)28(37)38-24-14-12-23(31)13-15-24/h4-15,25H,16-17H2,1-3H3/t25-,29+/m1/s1
    Show/Hide
InChIKey
NJOMPEOMOUNGRE-IRPSRAIASA-N
Physicochemical Property
logP
5.96662
Rotatable Bonds
5
Heavy Atom Count
39
Polar Areas
88.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 57414625
SID: 136973026
ChEMBL ID
CHEMBL3680194
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 = 35.4 nM
   TI
   LI
   LO
   TS