General Information of the Compound
| Compound ID |
CP0560642
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| Compound Name |
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C52H71F9N10O13
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| Molecular Weight |
1215.179
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.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)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)CC1
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| InChI |
InChI=1S/C46H68N10O7.3C2HF3O2/c1-31(2)29-38(52-43(60)32(3)49-46(63)37(50-33(4)57)16-17-41(47)58)45(62)48-20-24-54-27-25-53(26-28-54)21-10-9-11-34-18-22-55(23-19-34)30-42(59)56-39-14-7-5-12-35(39)44(61)51-36-13-6-8-15-40(36)56;3*3-2(4,5)1(6)7/h5-8,12-15,31-32,34,37-38H,9-11,16-30H2,1-4H3,(H2,47,58)(H,48,62)(H,49,63)(H,50,57)(H,51,61)(H,52,60);3*(H,6,7)/t32-,37-,38-;;;/m0.../s1
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| InChIKey |
LFNQMWJMSBXZBR-OBXLUMITSA-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