General Information of the Compound
Compound ID
CP0574810
Compound Name
US9029360, 11
    Show/Hide
Synonyms
PMID28067079-Compound-83
Pyrazolopyrimidine derivative 6
    Show/Hide
Structure
Formula
C14H12BrN5O2S
Molecular Weight
394.254
Canonical SMILES
Brc1cnc2cc(nn2c1)C(=O)N1CCc2[nH]c(=O)sc2CC1
    Show/Hide
InChI
InChI=1S/C14H12BrN5O2S/c15-8-6-16-12-5-10(18-20(12)7-8)13(21)19-3-1-9-11(2-4-19)23-14(22)17-9/h5-7H,1-4H2,(H,17,22)
    Show/Hide
InChIKey
NFUGEPSHTBCNFR-UHFFFAOYSA-N
Physicochemical Property
logP
1.4826
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
83.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
23

"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: 71748063
ChEMBL ID
CHEMBL3672907
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 66 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Pyrazolopyrimidine derivative 6 )
Drug Name Pyrazolopyrimidine derivative 6
Company BOEHRINGER INGELHEIM INTERNATIONAL GMBH
Target(s)
Metabotropic glutamate receptor 5 (mGluR5)
Modulator