General Information of the Compound
| Compound ID |
CP0544810
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| Compound Name |
N-[3-[(1S,3S,4S,7S,9S)-3,9-dimethyl-9-[3-(pyridine-4-carbonylamino)phenyl]-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]phenyl]pyridine-4-carboxamide
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| Structure |
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| Formula |
C32H29N5O5
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| Molecular Weight |
563.614
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| Canonical SMILES |
C[C@]1(O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(NC(=O)c2ccncc2)c1)c1cccc(NC(=O)c2ccncc2)c1
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| InChI |
InChI=1S/C32H29N5O5/c1-31(22-5-3-7-24(17-22)35-27(38)20-9-13-33-14-10-20)29-37-26(19-40-29)41-32(2,30(37)42-31)23-6-4-8-25(18-23)36-28(39)21-11-15-34-16-12-21/h3-18,26,29-30H,19H2,1-2H3,(H,35,38)(H,36,39)/t26-,29-,30-,31-,32-/m0/s1
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| InChIKey |
KELBLERTZGHUSW-LJEIBCANSA-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