General Information of the Compound
| Compound ID |
CP0421077
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| Compound Name |
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C47H64F9N11O12
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| Molecular Weight |
1146.076
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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](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C41H61N11O6.3C2HF3O2/c1-27(47-40(58)33(48-28(2)53)15-7-9-21-42)37(55)50-32(16-11-23-46-41(43)44)39(57)45-22-10-8-12-29-19-24-51(25-20-29)26-36(54)52-34-17-5-3-13-30(34)38(56)49-31-14-4-6-18-35(31)52;3*3-2(4,5)1(6)7/h3-6,13-14,17-18,27,29,32-33H,7-12,15-16,19-26,42H2,1-2H3,(H,45,57)(H,47,58)(H,48,53)(H,49,56)(H,50,55)(H4,43,44,46);3*(H,6,7)/t27-,32-,33-;;;/m0.../s1
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| InChIKey |
FLZOZCRFCFLUBL-OPHLYHHLSA-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