General Information of the Compound
| Compound ID |
CP0384594
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| Compound Name |
(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C44H59F9N10O11
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| Molecular Weight |
1074.997
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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](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C38H56N10O5.3C2HF3O2/c1-26(49)44-31(14-6-8-20-39)37(53)46-30(15-10-22-43-38(40)41)36(52)42-21-9-7-11-27-18-23-47(24-19-27)25-34(50)48-32-16-4-2-12-28(32)35(51)45-29-13-3-5-17-33(29)48;3*3-2(4,5)1(6)7/h2-5,12-13,16-17,27,30-31H,6-11,14-15,18-25,39H2,1H3,(H,42,52)(H,44,49)(H,45,51)(H,46,53)(H4,40,41,43);3*(H,6,7)/t30-,31-;;;/m0.../s1
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| InChIKey |
BYLQOZZYBZTSIB-GIHRPWDCSA-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
Cell-based Assay
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Protein ID: PT01516, Muscarinic acetylcholine receptor M5