General Information of the Compound
| Compound ID |
CP0443828
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| Compound Name |
(2S)-2-acetamido-N-[(2S)-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]propan-2-yl]propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C44H57F9N8O11
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| Molecular Weight |
1044.967
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)CC1
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| InChI |
InChI=1S/C38H54N8O5.3C2HF3O2/c1-27(41-37(50)28(2)40-29(3)47)36(49)39-17-21-44-24-22-43(23-25-44)18-9-8-10-30-15-19-45(20-16-30)26-35(48)46-33-13-6-4-11-31(33)38(51)42-32-12-5-7-14-34(32)46;3*3-2(4,5)1(6)7/h4-7,11-14,27-28,30H,8-10,15-26H2,1-3H3,(H,39,49)(H,40,47)(H,41,50)(H,42,51);3*(H,6,7)/t27-,28-;;;/m0.../s1
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| InChIKey |
CGXNRRHBQWLRSO-HVVJQNAGSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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