General Information of the Compound
Compound ID
CP0904302
Compound Name
(3S)-1-(4-hydroxybenzyl)-3-((S)-3-(4-hydroxyphenyl)-2-(3-(5-(isopropoxycarbonyl)thiophen-2-yl)ureido)propanamido)-1-methylpiperidinium
    Show/Hide
Structure
Formula
C31H39IN4O6S
Molecular Weight
722.646
Canonical SMILES
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)s1.[I-]
    Show/Hide
InChI
InChI=1S/C31H38N4O6S.HI/c1-20(2)41-30(39)27-14-15-28(42-27)34-31(40)33-26(17-21-6-10-24(36)11-7-21)29(38)32-23-5-4-16-35(3,19-23)18-22-8-12-25(37)13-9-22;/h6-15,20,23,26H,4-5,16-19H2,1-3H3,(H4-,32,33,34,36,37,38,39,40);1H/t23-,26-,35?;/m0./s1
    Show/Hide
InChIKey
ASIDMQKXUIKLCY-ZIIGJBQBSA-N
Physicochemical Property
logP
1.3867
Rotatable Bonds
10
Heavy Atom Count
43
Polar Areas
136.99
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 45266474
ChEMBL ID
CHEMBL540148
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
Kd = 31.62 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
Kd = 0.1995 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
Kd = 0.1 nM
   TI
   LI
   LO
   TS