General Information of the Compound
| Compound ID |
CP0444402
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| Compound Name |
4-[[(3aS,9R,9aR)-7-cyclopropyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C30H31F3N2O5
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| Molecular Weight |
556.581
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| Canonical SMILES |
OC(=O)CCC(=O)N(C1CC1)[C@@H]1[C@@H]2CCC[C@@H]2N(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(cc12)C1CC1
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| InChI |
InChI=1S/C30H31F3N2O5/c31-30(32,33)40-21-11-6-18(7-12-21)29(39)35-24-3-1-2-22(24)28(23-16-19(17-4-5-17)8-13-25(23)35)34(20-9-10-20)26(36)14-15-27(37)38/h6-8,11-13,16-17,20,22,24,28H,1-5,9-10,14-15H2,(H,37,38)/t22-,24+,28-/m1/s1
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| InChIKey |
LXONXVSBSZHIQK-ZXDNMGRFSA-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