General Information of the Compound
| Compound ID |
CP0520808
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| Compound Name |
(E)-N-[(3R,4aS,10R,10aR)-10-[benzenesulfonyl(cyclopropylmethyl)amino]-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-3-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
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| Structure |
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| Formula |
C33H38N2O5S
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| Molecular Weight |
574.743
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| Canonical SMILES |
COc1ccc2C[C@H]([C@@H]3CC[C@H](C[C@@H]3c2c1)N(C)C(=O)\C=C\c1ccoc1)N(CC1CC1)S(=O)(=O)c1ccccc1
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| InChI |
InChI=1S/C33H38N2O5S/c1-34(33(36)15-10-24-16-17-40-22-24)26-12-14-29-31(19-26)30-20-27(39-2)13-11-25(30)18-32(29)35(21-23-8-9-23)41(37,38)28-6-4-3-5-7-28/h3-7,10-11,13,15-17,20,22-23,26,29,31-32H,8-9,12,14,18-19,21H2,1-2H3/b15-10+/t26-,29-,31+,32-/m1/s1
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| InChIKey |
HGXISVDKBUCCAR-KPRXUMIJSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1