General Information of the Compound
| Compound ID |
CP0473234
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C46H62F9N11O12
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| Molecular Weight |
1132.049
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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](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C40H59N11O6.3C2HF3O2/c1-27(52)47-32(15-10-22-45-40(42)43)39(57)49-31(14-6-8-20-41)38(56)46-25-35(53)44-21-9-7-11-28-18-23-50(24-19-28)26-36(54)51-33-16-4-2-12-29(33)37(55)48-30-13-3-5-17-34(30)51;3*3-2(4,5)1(6)7/h2-5,12-13,16-17,28,31-32H,6-11,14-15,18-26,41H2,1H3,(H,44,53)(H,46,56)(H,47,52)(H,48,55)(H,49,57)(H4,42,43,45);3*(H,6,7)/t31-,32-;;;/m0.../s1
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| InChIKey |
LFSCUIHETBMNDY-VFDOSWKKSA-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