General Information of the Compound
Compound ID
CP0376003
Compound Name
1-[(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
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Structure
Formula
C20H17FN4O2S
Molecular Weight
396.447
Canonical SMILES
CCC(=O)N1[C@@H](Oc2nc(SC)nnc2-c2ccccc12)c1ccccc1F
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InChI
InChI=1S/C20H17FN4O2S/c1-3-16(26)25-15-11-7-5-9-13(15)17-18(22-20(28-2)24-23-17)27-19(25)12-8-4-6-10-14(12)21/h4-11,19H,3H2,1-2H3/t19-/m0/s1
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InChIKey
GBGPQQVBLGUOLU-IBGZPJMESA-N
Physicochemical Property
logP
4.2338
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
68.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 6402062
ChEMBL ID
CHEMBL1257710
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: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1778.28 nM
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