General Information of the Compound
| Compound ID |
CP0427428
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| Compound Name |
[4-(5-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
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| Structure |
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| Formula |
C29H35ClN4O2S
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| Molecular Weight |
539.145
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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(Cl)cn1
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| InChI |
InChI=1S/C29H35ClN4O2S/c1-20(21-3-7-25(36-2)8-4-21)32-24-6-9-26(27(17-24)22-11-16-37-19-22)29(35)34-14-12-33(13-15-34)28-10-5-23(30)18-31-28/h3-5,7-8,10-11,16,18-20,24,26-27,32H,6,9,12-15,17H2,1-2H3/t20-,24-,26+,27-/m1/s1
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| InChIKey |
YUOZXCMLTVGRGZ-PBBMNAFMSA-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: PT06379, Neuropeptides B/W receptor type 1
Protein ID: PT06160, Neuropeptides B/W receptor type 1