General Information of the Compound
Compound ID
CP0484443
Compound Name
US9346786, 80
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Structure
Formula
C27H30ClF2N3O4
Molecular Weight
534.003
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C27H30ClF2N3O4/c1-3-33(27(36)37-21-7-5-20(29)6-8-21)25-16-32(15-22(25)19-4-9-23(28)24(30)14-19)26(35)18-10-12-31(13-11-18)17(2)34/h4-9,14,18,22,25H,3,10-13,15-16H2,1-2H3/t22-,25+/m0/s1
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InChIKey
AQZPAWUXICTDCZ-WIOPSUGQSA-N
Physicochemical Property
logP
4.692
Rotatable Bonds
5
Heavy Atom Count
37
Polar Areas
70.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 53247482
SID: 124363813
ChEMBL ID
CHEMBL3955374
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