General Information of the Compound
Compound ID
CP0437572
Compound Name
US8618303, 4
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Structure
Formula
C27H31ClFN3O4
Molecular Weight
516.013
Canonical SMILES
CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)C(C)=O
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InChI
InChI=1S/C27H31ClFN3O4/c1-18(33)31-14-12-20(13-15-31)25(34)32-16-24(19-4-6-21(28)7-5-19)27(2,17-32)30(3)26(35)36-23-10-8-22(29)9-11-23/h4-11,20,24H,12-17H2,1-3H3/t24-,27+/m1/s1
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InChIKey
FGOAMURUAOQYRB-SQHAQQRYSA-N
Physicochemical Property
logP
4.5529
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
70.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 68089265
ChEMBL ID
CHEMBL3680181
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 = 11.6 nM
   TI
   LI
   LO
   TS