General Information of the Compound
| Compound ID |
CP0189321
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| Compound Name |
(2R)-2-(4-fluorobenzyl)hex-5-enoic acid [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] ester
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| Structure |
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| Formula |
C40H46FN3O5
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| Molecular Weight |
667.822
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| Canonical SMILES |
OCCN(Cc1ccccc1)C(=O)C[C@@H](CC=C)C(=O)N[C@H](COC(=O)[C@H](CCC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12
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| InChI |
InChI=1S/C40H46FN3O5/c1-3-5-14-32(23-29-17-19-34(41)20-18-29)40(48)49-28-35(24-33-26-42-37-16-10-9-15-36(33)37)43-39(47)31(11-4-2)25-38(46)44(21-22-45)27-30-12-7-6-8-13-30/h3-4,6-10,12-13,15-20,26,31-32,35,42,45H,1-2,5,11,14,21-25,27-28H2,(H,43,47)/t31-,32-,35+/m1/s1
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| InChIKey |
PVEHXQZUOGFZJL-FAJRIDIVSA-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
Protein ID: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06124, Paired box protein Pax-8