General Information of the Compound
| Compound ID |
CP0952074
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| Compound Name |
(3aR,4R,7S,7aR)-3-(5-(3-cyanophenyl)pyridin-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 |
C28H22N6O2
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| Molecular Weight |
474.524
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| Canonical SMILES |
N#Cc1cccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)c1
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| InChI |
InChI=1S/C28H22N6O2/c29-12-16-2-1-3-17(8-16)19-9-21(14-30-13-19)26-25-18-4-5-22(10-18)28(25,36-34-26)27(35)32-23-6-7-24-20(11-23)15-31-33-24/h1-3,6-9,11,13-15,18,22,25H,4-5,10H2,(H,31,33)(H,32,35)/t18-,22+,25-,28-/m1/s1
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| InChIKey |
WFPXFNCDSULPOK-MNAYGOKHSA-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