General Information of the Compound
| Compound ID |
CP0958370
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| Compound Name |
(2S)-N1-((2S,5S,8S,11S)-5-((1H-indol-3-yl)methyl)-8-(4-aminobutyl)-14-carbamoyl-11-(4-hydroxy-3-nitrobenzyl)-1-(1H-indol-3-yl)-3,6,9,12-tetraoxo-4,7,10,13-tetraazahexadecan-2-yl)-2-aminosuccinamide
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| Formula |
C45H56N12O10
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| Molecular Weight |
925.017
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| Canonical SMILES |
CCC(NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C45H56N12O10/c1-2-30(40(49)60)52-43(63)34(17-24-14-15-38(58)37(18-24)57(66)67)55-42(62)33(13-7-8-16-46)53-44(64)36(20-26-23-51-32-12-6-4-10-28(26)32)56-45(65)35(54-41(61)29(47)21-39(48)59)19-25-22-50-31-11-5-3-9-27(25)31/h3-6,9-12,14-15,18,22-23,29-30,33-36,50-51,58H,2,7-8,13,16-17,19-21,46-47H2,1H3,(H2,48,59)(H2,49,60)(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,65)/t29-,30?,33-,34-,35-,36-/m0/s1
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| InChIKey |
LKQQKKQSOSJUFO-LAQPOOPWSA-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