General Information of the Compound
| Compound ID |
CP0443826
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-6-amino-N-[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]ethyl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C58H74F12N10O15
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| Molecular Weight |
1379.261
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)CC1
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| InChI |
InChI=1S/C50H70N10O7.4C2HF3O2/c1-35(53-50(67)43(54-36(2)61)33-38-17-19-39(62)20-18-38)47(64)56-42(14-7-9-23-51)49(66)52-24-28-58-31-29-57(30-32-58)25-10-8-11-37-21-26-59(27-22-37)34-46(63)60-44-15-5-3-12-40(44)48(65)55-41-13-4-6-16-45(41)60;4*3-2(4,5)1(6)7/h3-6,12-13,15-20,35,37,42-43,62H,7-11,14,21-34,51H2,1-2H3,(H,52,66)(H,53,67)(H,54,61)(H,55,65)(H,56,64);4*(H,6,7)/t35-,42-,43-;;;;/m0..../s1
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| InChIKey |
RUTZVXGWFOGYIK-AKJWTYPSSA-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