General Information of the Compound
| Compound ID |
CP0462708
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| Compound Name |
6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile
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| Structure |
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| Formula |
C30H35N5O2S
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| Molecular Weight |
529.71
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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(cn1)C#N
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| InChI |
InChI=1S/C30H35N5O2S/c1-21(23-4-7-26(37-2)8-5-23)33-25-6-9-27(28(17-25)24-11-16-38-20-24)30(36)35-14-12-34(13-15-35)29-10-3-22(18-31)19-32-29/h3-5,7-8,10-11,16,19-21,25,27-28,33H,6,9,12-15,17H2,1-2H3/t21-,25-,27+,28-/m1/s1
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| InChIKey |
CBIXQSLRCZFAHJ-WPFDQAMCSA-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