General Information of the Compound
Compound ID
CP0400483
Compound Name
US9346786, 56
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Structure
Formula
C25H28ClF2N3O3
Molecular Weight
491.966
Canonical SMILES
CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCNCC1)C(=O)Oc1ccc(F)cc1
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InChI
InChI=1S/C25H28ClF2N3O3/c1-2-31(25(33)34-19-6-4-18(27)5-7-19)23-15-30(24(32)16-9-11-29-12-10-16)14-20(23)17-3-8-21(26)22(28)13-17/h3-8,13,16,20,23,29H,2,9-12,14-15H2,1H3/t20-,23+/m0/s1
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InChIKey
YYOPTZCYJYCYFR-NZQKXSOJSA-N
Physicochemical Property
logP
4.4331
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 53246744
SID: 124363057
ChEMBL ID
CHEMBL3980572
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 = 267 nM
   TI
   LI
   LO
   TS