General Information of the Compound
Compound ID
CP0449623
Compound Name
(1R)-1-[2-[4-(7-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
    Show/Hide
Structure
Formula
C25H26FN3O2
Molecular Weight
419.5
Canonical SMILES
NC(=O)c1ccc2[C@@H](CCN3CCC(=CC3)c3c[nH]c4c(F)cccc34)OCCc2c1
    Show/Hide
InChI
InChI=1S/C25H26FN3O2/c26-22-3-1-2-20-21(15-28-24(20)22)16-6-10-29(11-7-16)12-8-23-19-5-4-18(25(27)30)14-17(19)9-13-31-23/h1-6,14-15,23,28H,7-13H2,(H2,27,30)/t23-/m1/s1
    Show/Hide
InChIKey
PNTQCYZWFHYKJG-HSZRJFAPSA-N
Physicochemical Property
logP
4.1991
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
71.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 46905266
ChEMBL ID
CHEMBL1159649
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: PT01202, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000101 L-M(TK-) Mus musculus (Mouse)  1
1
Ki = 199 nM
   TI
   LI
   LO
   TS
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000101 L-M(TK-) Mus musculus (Mouse)  1
1
Ki = 25 nM
   TI
   LI
   LO
   TS