General Information of the Compound
| Compound ID |
CP0465752
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| Compound Name |
[(3aR,6aS)-2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C23H21ClN6O3
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| Molecular Weight |
464.913
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| Canonical SMILES |
COc1ccc(c(c1)C(=O)N1C[C@H]2CN(C[C@H]2C1)c1nc2cc(Cl)ccc2o1)-n1nccn1
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| InChI |
InChI=1S/C23H21ClN6O3/c1-32-17-3-4-20(30-25-6-7-26-30)18(9-17)22(31)28-10-14-12-29(13-15(14)11-28)23-27-19-8-16(24)2-5-21(19)33-23/h2-9,14-15H,10-13H2,1H3/t14-,15+
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| InChIKey |
OGLIGWBPLMNRNF-GASCZTMLSA-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