General Information of the Compound
| Compound ID |
CP0539197
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| Compound Name |
N'-(4-chloro-3-fluorophenyl)-N-[(1R,2R,3S)-2-[(diaminomethylideneamino)methyl]-3-(3,4-dihydroxybutyl)-5-(methylaminomethyl)-2,3-dihydro-1H-inden-1-yl]oxamide;2,2,2-trifluoroacetic acid
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| Formula |
C29H34ClF7N6O8
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| Molecular Weight |
763.064
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)[C@H](CCC(O)CO)c2c1
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| InChI |
InChI=1S/C25H32ClFN6O4.2C2HF3O2/c1-30-10-13-2-5-17-18(8-13)16(6-4-15(35)12-34)19(11-31-25(28)29)22(17)33-24(37)23(36)32-14-3-7-20(26)21(27)9-14;2*3-2(4,5)1(6)7/h2-3,5,7-9,15-16,19,22,30,34-35H,4,6,10-12H2,1H3,(H,32,36)(H,33,37)(H4,28,29,31);2*(H,6,7)/t15?,16-,19+,22+;;/m1../s1
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| InChIKey |
USDYYEAFZFCNDH-CIOOZTDDSA-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