General Information of the Compound
Compound ID
CP0404959
Compound Name
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-(4-fluorobenzyl)-1-(3-methoxyphenyl)-N-methylcyclopropanecarboxamide
    Show/Hide
Structure
Formula
C33H38FN3O3
Molecular Weight
543.683
Canonical SMILES
COc1cccc(c1)[C@@]1(C[C@H]1CN1CCC(CC1)(NC(C)=O)c1ccccc1)C(=O)N(C)Cc1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C33H38FN3O3/c1-24(38)35-32(26-8-5-4-6-9-26)16-18-37(19-17-32)23-28-21-33(28,27-10-7-11-30(20-27)40-3)31(39)36(2)22-25-12-14-29(34)15-13-25/h4-15,20,28H,16-19,21-23H2,1-3H3,(H,35,38)/t28-,33+/m0/s1
    Show/Hide
InChIKey
FQEMDHREFPEUDV-QPQHGXMVSA-N
Physicochemical Property
logP
4.878
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
40

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 53321002
ChEMBL ID
CHEMBL1682657
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
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  1
1
Ki = 56 nM
   TI
   LI
   LO
   TS