General Information of the Compound
Compound ID
CP0540018
Compound Name
US9346786, 48
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Structure
Formula
C31H30F3N5O3
Molecular Weight
577.607
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(F)c(F)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C#N)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C31H30F3N5O3/c1-2-39(31(41)42-24-7-5-23(32)6-8-24)28-19-38(18-25(28)22-4-9-26(33)27(34)15-22)30(40)21-11-13-37(14-12-21)29-10-3-20(16-35)17-36-29/h3-10,15,17,21,25,28H,2,11-14,18-19H2,1H3/t25-,28+/m0/s1
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InChIKey
XCSLRZXYBMAUQR-LBNVMWSVSA-N
Physicochemical Property
logP
5.10248
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
89.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
42

"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: 53246618
SID: 124362926
ChEMBL ID
CHEMBL3905385
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 = 2 nM
   TI
   LI
   LO
   TS