General Information of the Compound
| Compound ID |
CP0547171
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| Compound Name |
[(3aR,6aS)-2-(5-chloro-1,3-benzoxazol-2-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C25H25ClN6O2
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| Molecular Weight |
476.968
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| Canonical SMILES |
Cc1ccc(c(c1)C(=O)N1C[C@]2(C)CN(C[C@]2(C)C1)c1nc2cc(Cl)ccc2o1)-n1nccn1
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| InChI |
InChI=1S/C25H25ClN6O2/c1-16-4-6-20(32-27-8-9-28-32)18(10-16)22(33)30-12-24(2)14-31(15-25(24,3)13-30)23-29-19-11-17(26)5-7-21(19)34-23/h4-11H,12-15H2,1-3H3/t24-,25+
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| InChIKey |
NVRQWYCSZKIPQC-PLQXJYEYSA-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