General Information of the Compound
| Compound ID |
CP0493930
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| Compound Name |
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpiperidin-4-yl)ethylamino]-propyl}-5-[methyl(methylsulfonyl)-amino]-N'-[(R)-1-(4-fluorophenyl)ethyl]isophthalamide
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| Structure |
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| Formula |
C42H52FN5O5S
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| Molecular Weight |
757.973
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C42H52FN5O5S/c1-30(34-14-16-37(43)17-15-34)45-41(50)35-25-36(27-38(26-35)47(2)54(3,52)53)42(51)46-39(24-32-10-6-4-7-11-32)40(49)28-44-21-18-31-19-22-48(23-20-31)29-33-12-8-5-9-13-33/h4-17,25-27,30-31,39-40,44,49H,18-24,28-29H2,1-3H3,(H,45,50)(H,46,51)/t30-,39+,40-/m1/s1
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| InChIKey |
OTTBBRFLXGZXST-KPXRDTHESA-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