General Information of the Compound
| Compound ID |
CP0970428
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| Compound Name |
(3aR,4R,7S,7aR)-N-(1H-indazol-5-yl)-3-(5-(thiophen-3-yl)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 |
C25H21N5O2S
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| Molecular Weight |
455.543
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| Canonical SMILES |
O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4ccsc4)c3)[C@H]1[C@@H]1CC[C@H]2C1
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| InChI |
InChI=1S/C25H21N5O2S/c31-24(28-20-3-4-21-17(9-20)12-27-29-21)25-19-2-1-14(8-19)22(25)23(30-32-25)18-7-16(10-26-11-18)15-5-6-33-13-15/h3-7,9-14,19,22H,1-2,8H2,(H,27,29)(H,28,31)/t14-,19+,22-,25-/m1/s1
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| InChIKey |
OHWBIKBUEUFPSL-GXCVBTPRSA-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