General Information of the Compound
| Compound ID |
CP0530090
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| Compound Name |
(E)-N-[(3R,4aR,10R,10aS)-10-[benzenesulfonyl(cyclopropylmethyl)amino]-10a-hydroxy-6-methoxy-2,3,4,4a,9,10-hexahydro-1H-phenanthren-3-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
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| Structure |
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| Formula |
C33H38N2O6S
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| Molecular Weight |
590.742
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| Canonical SMILES |
COc1ccc2C[C@@H](N(CC3CC3)S(=O)(=O)c3ccccc3)[C@]3(O)CC[C@H](C[C@@H]3c2c1)N(C)C(=O)\C=C\c1ccoc1
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| InChI |
InChI=1S/C33H38N2O6S/c1-34(32(36)13-10-24-15-17-41-22-24)26-14-16-33(37)30(19-26)29-20-27(40-2)12-11-25(29)18-31(33)35(21-23-8-9-23)42(38,39)28-6-4-3-5-7-28/h3-7,10-13,15,17,20,22-23,26,30-31,37H,8-9,14,16,18-19,21H2,1-2H3/b13-10+/t26-,30-,31-,33+/m1/s1
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| InChIKey |
HCJAGZVKKLYCRB-OJUOAWLBSA-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