General Information of the Compound
| Compound ID |
CP0572986
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| Compound Name |
tert-butyl N-[3-[(1S,3S,4S,6S,7S)-3,6-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]phenyl]carbamate
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| Structure |
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| Formula |
C30H39N3O7
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| Molecular Weight |
553.656
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| Canonical SMILES |
CC(C)(C)OC(=O)Nc1cccc(c1)[C@]1(C)O[C@@H]2N3[C@H](CO[C@@H]13)O[C@@]2(C)c1cccc(NC(=O)OC(C)(C)C)c1
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| InChI |
InChI=1S/C30H39N3O7/c1-27(2,3)39-25(34)31-20-13-9-11-18(15-20)29(7)23-33-22(17-36-23)37-30(8,24(33)38-29)19-12-10-14-21(16-19)32-26(35)40-28(4,5)6/h9-16,22-24H,17H2,1-8H3,(H,31,34)(H,32,35)/t22-,23-,24-,29-,30-/m0/s1
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| InChIKey |
HWPGSJXNDFFMTJ-VQVMIVEFSA-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