General Information of the Compound
| Compound ID |
CP0566730
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| Compound Name |
4-[[(3aS,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-(cyclobutylmethyl)amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C29H31F3N2O5
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| Molecular Weight |
544.57
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| Canonical SMILES |
OC(=O)CCC(=O)N(CC1CCC1)[C@@H]1[C@H]2CCC[C@@H]2N(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc12
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| InChI |
InChI=1S/C29H31F3N2O5/c30-29(31,32)39-20-13-11-19(12-14-20)28(38)34-23-9-2-1-7-21(23)27(22-8-4-10-24(22)34)33(17-18-5-3-6-18)25(35)15-16-26(36)37/h1-2,7,9,11-14,18,22,24,27H,3-6,8,10,15-17H2,(H,36,37)/t22-,24-,27-/m0/s1
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| InChIKey |
FTIDFGXKTAKHNS-DPPGTGKWSA-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