General Information of the Compound
Compound ID
CP0391235
Compound Name
CHEMBL4639307
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Formula
C23H24F4N2O4
Molecular Weight
468.447
Canonical SMILES
[O-]C(=O)C(F)(F)F.C[N@@+]12CC[C@@H](CC1)[C@H](C2)OC(=O)Nc1ccc(F)cc1-c1ccccc1
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InChI
InChI=1S/C21H23FN2O2.C2HF3O2/c1-24-11-9-16(10-12-24)20(14-24)26-21(25)23-19-8-7-17(22)13-18(19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,13,16,20H,9-12,14H2,1H3;(H,6,7)/t16-,20-,24+;/m0./s1
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InChIKey
BTKSBPWAJVEZMX-IPVKPVIESA-N
Physicochemical Property
logP
3.5786
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
78.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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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ChEMBL ID
CHEMBL4639307
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 0.75 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 14 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 0.23 nM
   TI
   LI
   LO
   TS