General Information of the Compound
Compound ID
CP0554203
Compound Name
US9029360, 9
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Structure
Formula
C15H15N5OS
Molecular Weight
313.386
Canonical SMILES
Cc1cnc2cc(nn2c1)C(=O)N1CCc2ncsc2CC1
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InChI
InChI=1S/C15H15N5OS/c1-10-7-16-14-6-12(18-20(14)8-10)15(21)19-4-2-11-13(3-5-19)22-9-17-11/h6-9H,2-5H2,1H3
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InChIKey
HQMDCMIPCJVWRJ-UHFFFAOYSA-N
Physicochemical Property
logP
1.73522
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
63.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 71748061
ChEMBL ID
CHEMBL3672905
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 = 1420 nM
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