General Information of the Compound
| Compound ID |
CP0533368
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]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 |
C51H57F3N8O9
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| Molecular Weight |
983.058
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| Canonical SMILES |
OC(=O)C(F)(F)F.C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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/C49H56N8O7.C2HF3O2/c1-31(52-49(64)42(53-32(2)58)28-35-29-51-39-14-5-3-12-37(35)39)46(61)55-41(27-34-18-20-36(59)21-19-34)48(63)50-24-10-9-11-33-22-25-56(26-23-33)30-45(60)57-43-16-7-4-13-38(43)47(62)54-40-15-6-8-17-44(40)57;3-2(4,5)1(6)7/h3-8,12-21,29,31,33,41-42,51,59H,9-11,22-28,30H2,1-2H3,(H,50,63)(H,52,64)(H,53,58)(H,54,62)(H,55,61);(H,6,7)/t31-,41-,42-;/m0./s1
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| InChIKey |
IWLRYBONSKBFHV-CLFAQLJMSA-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