General Information of the Compound
| Compound ID |
CP0383959
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| Compound Name |
(2S)-2-acetamido-N-[(2S)-4-methyl-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]pentanediamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C39H52F3N7O8
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| Molecular Weight |
803.88
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| Canonical SMILES |
OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C37H51N7O6.C2HF3O2/c1-24(2)22-30(42-37(50)29(40-25(3)45)15-16-33(38)46)36(49)39-19-9-8-10-26-17-20-43(21-18-26)23-34(47)44-31-13-6-4-11-27(31)35(48)41-28-12-5-7-14-32(28)44;3-2(4,5)1(6)7/h4-7,11-14,24,26,29-30H,8-10,15-23H2,1-3H3,(H2,38,46)(H,39,49)(H,40,45)(H,41,48)(H,42,50);(H,6,7)/t29-,30-;/m0./s1
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| InChIKey |
IRXFVMCDYWNOEW-PNHSAAKESA-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