General Information of the Compound
| Compound ID |
CP0383973
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| Compound Name |
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C36H46F6N8O8
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| Molecular Weight |
832.8
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C32H44N8O4.2C2HF3O2/c1-22(41)37-26(12-8-18-36-32(33)34)31(44)35-17-7-6-9-23-15-19-39(20-16-23)21-29(42)40-27-13-4-2-10-24(27)30(43)38-25-11-3-5-14-28(25)40;2*3-2(4,5)1(6)7/h2-5,10-11,13-14,23,26H,6-9,12,15-21H2,1H3,(H,35,44)(H,37,41)(H,38,43)(H4,33,34,36);2*(H,6,7)/t26-;;/m0../s1
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| InChIKey |
DKPGVUYSIDXKGH-ROPHLPQBSA-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