General Information of the Compound
| Compound ID |
CP0458485
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| Compound Name |
[(3aR,6aS)-2-(5-methoxy-1,3-benzoxazol-2-yl)-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 |
C24H24N6O3
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| Molecular Weight |
444.495
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| Canonical SMILES |
COc1ccc2oc(nc2c1)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)c1cc(C)ccc1-n1nccn1
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| InChI |
InChI=1S/C24H24N6O3/c1-15-3-5-21(30-25-7-8-26-30)19(9-15)23(31)28-11-16-13-29(14-17(16)12-28)24-27-20-10-18(32-2)4-6-22(20)33-24/h3-10,16-17H,11-14H2,1-2H3/t16-,17+
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| InChIKey |
XCPCUEFZTJDTJV-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