General Information of the Compound
| Compound ID |
CP0953025
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| Compound Name |
(3aR,4R,7S,7aR)-N-(1H-indol-5-yl)-3-(pyridin-3-yl)-4,5,6,7-tetrahydro-4,7-methanobenzo[d]isoxazole-7a(3aH)-carboxamide
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| Structure |
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| Formula |
C22H20N4O2
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| Molecular Weight |
372.428
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| Canonical SMILES |
O=C(Nc1ccc2[nH]ccc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
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| InChI |
InChI=1S/C22H20N4O2/c27-21(25-17-5-6-18-13(11-17)7-9-24-18)22-16-4-3-14(10-16)19(22)20(26-28-22)15-2-1-8-23-12-15/h1-2,5-9,11-12,14,16,19,24H,3-4,10H2,(H,25,27)/t14-,16+,19-,22-/m1/s1
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| InChIKey |
NQRCWZMGKIMWEH-KMZKHPOUSA-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: PT03119, Cytochrome P450 11B1, mitochondrial
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial