General Information of the Compound
| Compound ID |
CP0402858
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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-[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]propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C61H71F9N10O13
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| Molecular Weight |
1323.278
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| Canonical SMILES |
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](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc34)CC2)CC1
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| InChI |
InChI=1S/C55H68N10O7.3C2HF3O2/c1-37(58-55(72)48(59-38(2)66)34-41-35-57-45-14-5-3-12-43(41)45)52(69)61-47(33-40-18-20-42(67)21-19-40)54(71)56-24-28-63-31-29-62(30-32-63)25-10-9-11-39-22-26-64(27-23-39)36-51(68)65-49-16-7-4-13-44(49)53(70)60-46-15-6-8-17-50(46)65;3*3-2(4,5)1(6)7/h3-8,12-21,35,37,39,47-48,57,67H,9-11,22-34,36H2,1-2H3,(H,56,71)(H,58,72)(H,59,66)(H,60,70)(H,61,69);3*(H,6,7)/t37-,47-,48-;;;/m0.../s1
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| InChIKey |
RUHJLBRHVJJMLX-QXTNFQRVSA-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