General Information of the Compound
| Compound ID |
CP0574169
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| Compound Name |
US8722896, N-[(+/-)-2-Methyl-3-(indol- 4ylmethyl)aminopropanoyl]- (+/-)-valyl-(3,4-dihydro-2H-1,5- benzodioxepin-7- ylmethyl)amide
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| Structure |
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| Formula |
C28H36N4O4
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| Molecular Weight |
492.62
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| Canonical SMILES |
CC(C)C(NC(=O)C(C)CNCc1cccc2[nH]ccc12)C(=O)NCc1ccc2OCCCOc2c1
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| InChI |
InChI=1S/C28H36N4O4/c1-18(2)26(28(34)31-16-20-8-9-24-25(14-20)36-13-5-12-35-24)32-27(33)19(3)15-29-17-21-6-4-7-23-22(21)10-11-30-23/h4,6-11,14,18-19,26,29-30H,5,12-13,15-17H2,1-3H3,(H,31,34)(H,32,33)
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| InChIKey |
UQCKXNHIHKWQFO-UHFFFAOYSA-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