General Information of the Compound
Compound ID
CP0563779
Compound Name
US9346786, 100
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Structure
Formula
C31H37ClFN3O4
Molecular Weight
570.105
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)C(=O)C1CC1(C)C)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C31H37ClFN3O4/c1-4-36(30(39)40-24-11-9-23(33)10-12-24)27-19-35(18-25(27)20-5-7-22(32)8-6-20)28(37)21-13-15-34(16-14-21)29(38)26-17-31(26,2)3/h5-12,21,25-27H,4,13-19H2,1-3H3/t25-,26?,27+/m0/s1
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InChIKey
DBYSJAMZTVYKIV-DRXLFZDCSA-N
Physicochemical Property
logP
5.5791
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
70.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 58312645
ChEMBL ID
CHEMBL3905215
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 = 3.6 nM
   TI
   LI
   LO
   TS