General Information of the Compound
Compound ID
CP0488845
Compound Name
US9212171, 45
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Structure
Formula
C19H18ClN3O
Molecular Weight
339.826
Canonical SMILES
CN1C(=O)[C@@H](CC1(C)C)c1ccc(cn1)C#Cc1ccnc(Cl)c1
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InChI
InChI=1S/C19H18ClN3O/c1-19(2)11-15(18(24)23(19)3)16-7-6-14(12-22-16)5-4-13-8-9-21-17(20)10-13/h6-10,12,15H,11H2,1-3H3/t15-/m0/s1
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InChIKey
FMKKDJPXKXYYAG-HNNXBMFYSA-N
Physicochemical Property
logP
3.2541
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
46.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 71465455
SID: 163427753
ChEMBL ID
CHEMBL3925891
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
EC50 = 65 nM
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