General Information of the Compound
| Compound ID |
CP0412984
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| Compound Name |
(2S)-2-acetamido-5-(diaminomethylideneamino)-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]pentanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C44H59F9N12O11
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| Molecular Weight |
1103.011
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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](CCCNC(N)=N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C38H56N12O5.3C2HF3O2/c1-25(51)46-30(14-9-21-45-38(41)42)36(55)48-29(13-8-20-44-37(39)40)35(54)43-19-7-6-10-26-17-22-49(23-18-26)24-33(52)50-31-15-4-2-11-27(31)34(53)47-28-12-3-5-16-32(28)50;3*3-2(4,5)1(6)7/h2-5,11-12,15-16,26,29-30H,6-10,13-14,17-24H2,1H3,(H,43,54)(H,46,51)(H,47,53)(H,48,55)(H4,39,40,44)(H4,41,42,45);3*(H,6,7)/t29-,30-;;;/m0.../s1
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| InChIKey |
SPUOFFASGFWXQK-BPTUYQQTSA-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