General Information of the Compound
| Compound ID |
CP0437929
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)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 |
C58H66F9N9O12
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| Molecular Weight |
1252.199
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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(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C52H63N9O6.3C2HF3O2/c1-36(62)55-46(33-39-34-54-43-13-4-2-11-41(39)43)52(67)57-45(32-38-17-19-40(63)20-18-38)51(66)53-23-27-59-30-28-58(29-31-59)24-9-8-10-37-21-25-60(26-22-37)35-49(64)61-47-15-6-3-12-42(47)50(65)56-44-14-5-7-16-48(44)61;3*3-2(4,5)1(6)7/h2-7,11-20,34,37,45-46,54,63H,8-10,21-33,35H2,1H3,(H,53,66)(H,55,62)(H,56,65)(H,57,67);3*(H,6,7)/t45-,46-;;;/m0.../s1
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| InChIKey |
MVLMTUMRDASYMS-HJNRTMIDSA-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