General Information of the Compound
| Compound ID |
CP0437529
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| Compound Name |
2-[[(3R,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-methyl-1-oxo-3,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-9a-yl]amino]acetic acid
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| Structure |
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| Formula |
C28H31FN2O4
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| Molecular Weight |
478.564
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| Canonical SMILES |
C[C@H]1OC(=O)[C@@]2(C[C@@H]3CCCC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)NCC(O)=O
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| InChI |
InChI=1S/C28H31FN2O4/c1-17-26-24(12-11-22-10-9-20(15-30-22)18-6-4-7-21(29)13-18)23-8-3-2-5-19(23)14-28(26,27(34)35-17)31-16-25(32)33/h4,6-7,9-13,15,17,19,23-24,26,31H,2-3,5,8,14,16H2,1H3,(H,32,33)/b12-11+/t17-,19+,23-,24+,26+,28+/m1/s1
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| InChIKey |
HJPVFIVUFRUWOI-BCTLWZHMSA-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