General Information of the Compound
| Compound ID |
CP0378712
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| Compound Name |
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-piperazin-1-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
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| Structure |
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| Formula |
C37H43N7O4
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| Molecular Weight |
649.796
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| Canonical SMILES |
O=C1C[C@@H](N2CCNCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
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| InChI |
InChI=1S/C37H43N7O4/c45-34-22-33(44-17-15-38-16-18-44)37(48)40-24-28(19-25-9-3-1-4-10-25)41-35(46)31(20-26-11-5-2-6-12-26)43-36(47)32(42-34)21-27-23-39-30-14-8-7-13-29(27)30/h1-14,23,28,31-33,38-39H,15-22,24H2,(H,40,48)(H,41,46)(H,42,45)(H,43,47)/t28-,31+,32+,33-/m1/s1
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| InChIKey |
DETYPVYSWRSMQR-KYXYXWHUSA-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