General Information of the Compound
| Compound ID |
CP0964906
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| Compound Name |
(3aR,4R,7S,7aR)-3-(5-bromopyridin-3-yl)-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-4,7-methanobenzo[d]isoxazole-7a(3aH)-carboxamide
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| Structure |
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| Formula |
C21H18BrN5O2
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| Molecular Weight |
452.312
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| Canonical SMILES |
O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(Br)c3)[C@H]1[C@@H]1CC[C@H]2C1
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| InChI |
InChI=1S/C21H18BrN5O2/c22-15-6-13(8-23-10-15)19-18-11-1-2-14(5-11)21(18,29-27-19)20(28)25-16-3-4-17-12(7-16)9-24-26-17/h3-4,6-11,14,18H,1-2,5H2,(H,24,26)(H,25,28)/t11-,14+,18-,21-/m1/s1
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| InChIKey |
ITXKVBNCRMALQA-FTKGLCEHSA-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