General Information of the Compound
| Compound ID |
CP0496034
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| Compound Name |
[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-(5-methoxypyridin-2-yl)piperazin-1-yl]methanone
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| Structure |
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| Formula |
C30H38N4O3S
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| Molecular Weight |
534.726
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| Canonical SMILES |
COc1ccc(cc1)[C@@H](C)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1ccc(OC)cn1
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| InChI |
InChI=1S/C30H38N4O3S/c1-21(22-4-7-25(36-2)8-5-22)32-24-6-10-27(28(18-24)23-12-17-38-20-23)30(35)34-15-13-33(14-16-34)29-11-9-26(37-3)19-31-29/h4-5,7-9,11-12,17,19-21,24,27-28,32H,6,10,13-16,18H2,1-3H3/t21-,24-,27+,28-/m1/s1
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| InChIKey |
GWANAUJTYJQSLE-MPQQFYCHSA-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