General Information of the Compound
| Compound ID |
CP0852605
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| Compound Name |
5-(3-Acetamido-3-methylbut-1-yn-1-yl)-2-((benzo[d]-[1,3]dioxol-5-ylmethyl)amino)-N-(3-chloro-4-methoxybenzyl)-nicotinamide
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| Structure |
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| Formula |
C29H29ClN4O5
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| Molecular Weight |
549.027
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| Canonical SMILES |
COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
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| InChI |
InChI=1S/C29H29ClN4O5/c1-18(35)34-29(2,3)10-9-21-11-22(28(36)33-16-19-5-7-24(37-4)23(30)12-19)27(32-15-21)31-14-20-6-8-25-26(13-20)39-17-38-25/h5-8,11-13,15H,14,16-17H2,1-4H3,(H,31,32)(H,33,36)(H,34,35)
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| InChIKey |
BGPPRIKWURCTLF-UHFFFAOYSA-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: PT01155, Growth hormone secretagogue receptor type 1
Protein ID: PT04916, Growth hormone secretagogue receptor type 1