General Information of the Compound
| Compound ID |
CP0535994
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| Compound Name |
[(3aR,6aS)-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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)N1C[C@@H]2CN(Cc3nc4cc(Cl)ccc4o3)C[C@@H]2C1)-n1nccn1
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| InChI |
InChI=1S/C24H23ClN6O2/c1-15-2-4-21(31-26-6-7-27-31)19(8-15)24(32)30-12-16-10-29(11-17(16)13-30)14-23-28-20-9-18(25)3-5-22(20)33-23/h2-9,16-17H,10-14H2,1H3/t16-,17+
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| InChIKey |
CFLWJLBNXRWOFE-CALCHBBNSA-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