General Information of the Compound
Compound ID
CP0123721
Compound Name
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
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Structure
Formula
C18H15FN4O
Molecular Weight
322.343
Canonical SMILES
Cn1cc(cn1)-c1ccc(CN2Cc3ncccc3C2=O)c(F)c1
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InChI
InChI=1S/C18H15FN4O/c1-22-9-14(8-21-22)12-4-5-13(16(19)7-12)10-23-11-17-15(18(23)24)3-2-6-20-17/h2-9H,10-11H2,1H3
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InChIKey
LIZQOZALTSDKFU-UHFFFAOYSA-N
Physicochemical Property
logP
2.7772
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
51.02
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 71555066
SID: 163554972
ChEMBL ID
CHEMBL3823130
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: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 2600 nM
2 EC50 > 10000 nM
Protein ID: PT01913, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3200 nM
   TI
   LI
   LO
   TS