General Information of the Compound
| Compound ID |
CP0473232
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| Compound Name |
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]propan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C48H60F6N8O11
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| Molecular Weight |
1039.041
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C44H58N8O7.2C2HF3O2/c1-29(47-44(59)36(48-30(2)53)14-7-9-23-45)41(56)50-37(27-32-17-19-33(54)20-18-32)43(58)46-24-10-8-11-31-21-25-51(26-22-31)28-40(55)52-38-15-5-3-12-34(38)42(57)49-35-13-4-6-16-39(35)52;2*3-2(4,5)1(6)7/h3-6,12-13,15-20,29,31,36-37,54H,7-11,14,21-28,45H2,1-2H3,(H,46,58)(H,47,59)(H,48,53)(H,49,57)(H,50,56);2*(H,6,7)/t29-,36-,37-;;/m0../s1
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| InChIKey |
DUFALFUKSDKXCW-FBBMDGLLSA-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