General Information of the Compound
| Compound ID |
CP0547172
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| Compound Name |
[5-(5-chloro-1,3-benzoxazol-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C23H21ClN6O2
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| Molecular Weight |
448.914
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| Canonical SMILES |
Cc1ccc(c(c1)C(=O)N1CCC2CN(CC12)c1nc2cc(Cl)ccc2o1)-n1nccn1
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| InChI |
InChI=1S/C23H21ClN6O2/c1-14-2-4-19(30-25-7-8-26-30)17(10-14)22(31)29-9-6-15-12-28(13-20(15)29)23-27-18-11-16(24)3-5-21(18)32-23/h2-5,7-8,10-11,15,20H,6,9,12-13H2,1H3
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| InChIKey |
JWCHVZKNVFIZEJ-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