General Information of the Compound
| Compound ID |
CP0417098
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| Compound Name |
[1-(5-chloro-1,3-benzoxazol-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C24H23ClN6O2
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| Molecular Weight |
462.941
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| Canonical SMILES |
Cc1ccc(c(c1)C(=O)N1CC2CCCN(C2C1)c1nc2cc(Cl)ccc2o1)-n1nccn1
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| InChI |
InChI=1S/C24H23ClN6O2/c1-15-4-6-20(31-26-8-9-27-31)18(11-15)23(32)29-13-16-3-2-10-30(21(16)14-29)24-28-19-12-17(25)5-7-22(19)33-24/h4-9,11-12,16,21H,2-3,10,13-14H2,1H3
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| InChIKey |
GSWHSCSDJCTXBW-UHFFFAOYSA-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