General Information of the Compound
Compound ID
CP0496672
Compound Name
4,7-dichloro-1-(3-methoxybenzyl)indoline-2,3-dione
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Structure
Formula
C16H11Cl2NO3
Molecular Weight
336.174
Canonical SMILES
COc1cccc(CN2C(=O)C(=O)c3c2c(Cl)ccc3Cl)c1
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InChI
InChI=1S/C16H11Cl2NO3/c1-22-10-4-2-3-9(7-10)8-19-14-12(18)6-5-11(17)13(14)15(20)16(19)21/h2-7H,8H2,1H3
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InChIKey
NPOMIKJMXRXVAI-UHFFFAOYSA-N
Physicochemical Property
logP
3.7315
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
46.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 44158005
SID: 85158036
ChEMBL ID
CHEMBL513311
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: 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 > 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01516, Muscarinic acetylcholine receptor M5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 7150 nM
   TI
   LI
   LO
   TS