General Information of the Compound
| Compound ID |
CP0439844
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| Compound Name |
[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
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| Structure |
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| Formula |
C34H40N4O3S
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| Molecular Weight |
584.786
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| Canonical SMILES |
COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2cc(C)ccc2o1
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| InChI |
InChI=1S/C34H40N4O3S/c1-23-4-11-31-30(20-23)35-33(41-31)38-17-15-37(16-18-38)32(39)28-10-7-26(21-29(28)24-12-19-42-22-24)36-34(13-3-14-34)25-5-8-27(40-2)9-6-25/h4-6,8-9,11-12,19-20,22,26,28-29,36H,3,7,10,13-18,21H2,1-2H3/t26-,28+,29-/m1/s1
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| InChIKey |
XHHVRKUFLGSPRF-XNFLFYSQSA-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