General Information of the Compound
| Compound ID |
CP0499985
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
propan-2-yl 4-[[(2S)-1-[2-[1-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H40ClN4O5+
|
||||||||||||||||||
| Molecular Weight |
608.159
|
||||||||||||||||||
| Canonical SMILES |
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCC2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H39ClN4O5/c1-23(2)43-32(41)26-9-13-28(14-10-26)36-33(42)37-30(21-24-7-15-29(39)16-8-24)31(40)35-17-20-38(18-3-4-19-38)22-25-5-11-27(34)12-6-25/h5-16,23,30H,3-4,17-22H2,1-2H3,(H3-,35,36,37,39,40,41,42)/p+1/t30-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XBJVFFSOHGDXIL-PMERELPUSA-O
|
||||||||||||||||||
| Physicochemical Property |
"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 | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Protein ID: PT01266, Muscarinic acetylcholine receptor M3