General Information of the Compound
| Compound ID |
CP0535995
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| Compound Name |
[(3aR,6aS)-2-(6-fluoroquinazolin-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 |
C24H22FN7O
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| Molecular Weight |
443.486
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| Canonical SMILES |
Cc1ccc(c(c1)C(=O)N1C[C@H]2CN(C[C@H]2C1)c1ncc2cc(F)ccc2n1)-n1nccn1
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| InChI |
InChI=1S/C24H22FN7O/c1-15-2-5-22(32-27-6-7-28-32)20(8-15)23(33)30-11-17-13-31(14-18(17)12-30)24-26-10-16-9-19(25)3-4-21(16)29-24/h2-10,17-18H,11-14H2,1H3/t17-,18+
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| InChIKey |
KUZXTHIMFZRVFG-HDICACEKSA-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