General Information of the Compound
Compound ID
CP0473711
Compound Name
1-[(6S)-3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
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Structure
Formula
C20H21N5O2S
Molecular Weight
395.488
Canonical SMILES
CCSc1nnc-2c(O[C@H](N(C(=O)CC)c3ccccc-23)c2cccn2C)n1
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InChI
InChI=1S/C20H21N5O2S/c1-4-16(26)25-14-10-7-6-9-13(14)17-18(21-20(23-22-17)28-5-2)27-19(25)15-11-8-12-24(15)3/h6-12,19H,4-5H2,1-3H3/t19-/m0/s1
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InChIKey
ZQOKIPNOMBSMFP-IBGZPJMESA-N
Physicochemical Property
logP
3.8233
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
73.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 6402801
ChEMBL ID
CHEMBL1258739
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 = 1258.93 nM
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