General Information of the Compound
| Compound ID |
CP0437925
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C42H57F3N8O9
|
||||||||||||||||||
| Molecular Weight |
874.959
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C40H56N8O7.C2HF3O2/c1-25(2)23-32(46-37(52)26(3)43-40(55)31(44-27(4)49)16-17-35(41)50)39(54)42-20-10-9-11-28-18-21-47(22-19-28)24-36(51)48-33-14-7-5-12-29(33)38(53)45-30-13-6-8-15-34(30)48;3-2(4,5)1(6)7/h5-8,12-15,25-26,28,31-32H,9-11,16-24H2,1-4H3,(H2,41,50)(H,42,54)(H,43,55)(H,44,49)(H,45,53)(H,46,52);(H,6,7)/t26-,31-,32-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PJMRFVQJHKBEOL-OCBLZGDUSA-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