General Information of the Compound
| Compound ID |
CP0402949
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C48H52F3N7O8
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| Molecular Weight |
911.979
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| Canonical SMILES |
OC(=O)C(F)(F)F.CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C46H51N7O6.C2HF3O2/c1-30(54)49-40(27-33-28-48-37-13-4-2-11-35(33)37)46(59)51-39(26-32-17-19-34(55)20-18-32)45(58)47-23-9-8-10-31-21-24-52(25-22-31)29-43(56)53-41-15-6-3-12-36(41)44(57)50-38-14-5-7-16-42(38)53;3-2(4,5)1(6)7/h2-7,11-20,28,31,39-40,48,55H,8-10,21-27,29H2,1H3,(H,47,58)(H,49,54)(H,50,57)(H,51,59);(H,6,7)/t39-,40-;/m0./s1
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| InChIKey |
PUNWAIOJTMCELI-OFUZFLEOSA-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