General Information of the Compound
| Compound ID |
CP0451131
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| Compound Name |
1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-4-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
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| Structure |
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| Formula |
C32H37N3O
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| Molecular Weight |
479.668
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OCc3ccncc3)[C@@H]1CC=C2n1cnc2ccccc12
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| InChI |
InChI=1S/C32H37N3O/c1-31-15-11-24(36-20-22-13-17-33-18-14-22)19-23(31)7-8-25-26-9-10-30(32(26,2)16-12-27(25)31)35-21-34-28-5-3-4-6-29(28)35/h3-7,10,13-14,17-18,21,24-27H,8-9,11-12,15-16,19-20H2,1-2H3/t24-,25-,26-,27-,31-,32-/m0/s1
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| InChIKey |
BQCWJFBXMLBWKK-CIISATOMSA-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