General Information of the Compound
| Compound ID |
CP0473233
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C45H55F6N7O10
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| Molecular Weight |
967.962
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C41H53N7O6.2C2HF3O2/c1-28(49)44-35(26-30-16-18-31(50)19-17-30)41(54)46-34(13-6-8-22-42)40(53)43-23-9-7-10-29-20-24-47(25-21-29)27-38(51)48-36-14-4-2-11-32(36)39(52)45-33-12-3-5-15-37(33)48;2*3-2(4,5)1(6)7/h2-5,11-12,14-19,29,34-35,50H,6-10,13,20-27,42H2,1H3,(H,43,53)(H,44,49)(H,45,52)(H,46,54);2*(H,6,7)/t34-,35-;;/m0../s1
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| InChIKey |
IKZQUGCXKOIVLF-CZZKCPPWSA-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