General Information of the Compound
Compound ID
CP0155177
Compound Name
[4-[[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone
    Show/Hide
Structure
Formula
C28H34F2N6O2
Molecular Weight
524.616
Canonical SMILES
O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ncn(CC(F)F)n3)CC2)N1)c1ccccc1
    Show/Hide
InChI
InChI=1S/C28H34F2N6O2/c29-25(30)17-36-19-31-26(33-36)18-34-12-14-35(15-13-34)28(38)22-8-6-20(7-9-22)16-23-10-11-24(32-23)27(37)21-4-2-1-3-5-21/h1-9,19,23-25,27,32,37H,10-18H2/t23-,24+,27+/m0/s1
    Show/Hide
InChIKey
YLRSLIWLHGPCOC-CLCZQPDDSA-N
Physicochemical Property
logP
2.8979
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
86.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 137643636
ChEMBL ID
CHEMBL4087670
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: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 26 nM
   TI
   LI
   LO
   TS