General Information of the Compound
Compound ID
CP0400484
Compound Name
US9346786, 57
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Structure
Formula
C30H29ClF2N6O3
Molecular Weight
595.05
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(nn1)C#N)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C30H29ClF2N6O3/c1-2-39(30(41)42-23-7-4-21(32)5-8-23)27-18-38(17-24(27)20-3-9-25(31)26(33)15-20)29(40)19-11-13-37(14-12-19)28-10-6-22(16-34)35-36-28/h3-10,15,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1
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InChIKey
MQQCXOFLSOPSOQ-RPLLCQBOSA-N
Physicochemical Property
logP
5.01178
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
102.66
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 53246864
SID: 124363180
ChEMBL ID
CHEMBL3910487
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 = 0.7 nM
   TI
   LI
   LO
   TS