General Information of the Compound
| Compound ID |
CP0402860
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-acetamido-N-[(2S)-4-methyl-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]pentan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H66F9N9O12
|
||||||||||||||||||
| Molecular Weight |
1144.1
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H63N9O6.3C2HF3O2/c1-30(2)28-36(48-43(58)35(46-31(3)53)15-16-39(44)54)42(57)45-19-23-50-26-24-49(25-27-50)20-9-8-10-32-17-21-51(22-18-32)29-40(55)52-37-13-6-4-11-33(37)41(56)47-34-12-5-7-14-38(34)52;3*3-2(4,5)1(6)7/h4-7,11-14,30,32,35-36H,8-10,15-29H2,1-3H3,(H2,44,54)(H,45,57)(H,46,53)(H,47,56)(H,48,58);3*(H,6,7)/t35-,36-;;;/m0.../s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QPYPXXONLIBEHQ-IYFUSNTASA-N
|
||||||||||||||||||
| 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
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Protein ID: PT01516, Muscarinic acetylcholine receptor M5