General Information of the Compound
| Compound ID |
CP0850467
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| Compound Name |
(alphaS)-alpha-[3-[(aminoiminomethyl)amino]propyl]-5-[[4-(4-fluorophenyl)-1-piperazinyl]carbonyl]-2-(3-phenoxyphenyl)-1H-benzimidazole-1-acetamide
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| Structure |
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| Formula |
C36H37FN8O3
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| Molecular Weight |
648.743
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| Canonical SMILES |
N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
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| InChI |
InChI=1S/C36H37FN8O3/c37-26-12-14-27(15-13-26)43-18-20-44(21-19-43)35(47)25-11-16-31-30(23-25)42-34(45(31)32(33(38)46)10-5-17-41-36(39)40)24-6-4-9-29(22-24)48-28-7-2-1-3-8-28/h1-4,6-9,11-16,22-23,32H,5,10,17-21H2,(H2,38,46)(H4,39,40,41)/t32-/m0/s1
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| InChIKey |
DYFZGWGXKHXHBT-YTTGMZPUSA-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: PT00634, Mas-related G protein-coupled receptor X1
Protein ID: PT04369, Mas-related G-protein coupled receptor member X1
Protein ID: PT06373, Mas-related G-protein coupled receptor member X2