General Information of the Compound
| Compound ID |
CP0958371
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| Compound Name |
(2S)-N1-((5S,8S,11S)-5-((1H-indol-3-yl)methyl)-8-(4-aminobutyl)-14-carbamoyl-11-(4-hydroxybenzyl)-1-(naphthalen-2-yl)-3,6,9,12-tetraoxo-4,7,10,13-tetraazahexadecan-2-yl)-2-aminosuccinamide
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| Formula |
C47H58N10O8
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| Molecular Weight |
891.043
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| Canonical SMILES |
CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C47H58N10O8/c1-2-35(42(51)60)53-45(63)38(22-27-15-18-32(58)19-16-27)56-44(62)37(13-7-8-20-48)54-47(65)40(24-31-26-52-36-12-6-5-11-33(31)36)57-46(64)39(55-43(61)34(49)25-41(50)59)23-28-14-17-29-9-3-4-10-30(29)21-28/h3-6,9-12,14-19,21,26,34-35,37-40,52,58H,2,7-8,13,20,22-25,48-49H2,1H3,(H2,50,59)(H2,51,60)(H,53,63)(H,54,65)(H,55,61)(H,56,62)(H,57,64)/t34-,35?,37-,38-,39?,40-/m0/s1
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| InChIKey |
SMCOYWUQASMHQE-CIXHJIQDSA-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