General Information of the Compound
Compound ID
CP0391918
Compound Name
(4-chlorophenyl)methyl-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl]-dimethylazanium
    Show/Hide
Structure
Formula
C32H40ClN4O5+
Molecular Weight
596.148
Canonical SMILES
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1
    Show/Hide
InChI
InChI=1S/C32H39ClN4O5/c1-22(2)42-31(40)25-10-14-27(15-11-25)35-32(41)36-29(20-23-8-16-28(38)17-9-23)30(39)34-18-5-19-37(3,4)21-24-6-12-26(33)13-7-24/h6-17,22,29H,5,18-21H2,1-4H3,(H3-,34,35,36,38,39,40,41)/p+1/t29-/m0/s1
    Show/Hide
InChIKey
HKRMWBKEZJIJNK-LJAQVGFWSA-O
Physicochemical Property
logP
5.1265
Rotatable Bonds
13
Heavy Atom Count
42
Polar Areas
116.76
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
42

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71459689
ChEMBL ID
CHEMBL2206585
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
IC50 = 756.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 178.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 197.3 nM
   TI
   LI
   LO
   TS