General Information of the Compound
| Compound ID |
CP0958002
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| Compound Name |
(4S,7S,10S,13S,16S,19S)-13,16-bis((1H-indol-3-yl)methyl)-19,21-diamino-10-(4-aminobutyl)-4-carbamoyl-7-(4-hydroxybenzyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17-pentaazahenicosan-1-oic acid
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| Formula |
C46H57N11O10
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| Molecular Weight |
924.029
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
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| InChI |
InChI=1S/C46H57N11O10/c47-18-6-5-11-35(43(64)56-36(19-25-12-14-28(58)15-13-25)44(65)53-34(41(50)62)16-17-40(60)61)54-45(66)38(21-27-24-52-33-10-4-2-8-30(27)33)57-46(67)37(55-42(63)31(48)22-39(49)59)20-26-23-51-32-9-3-1-7-29(26)32/h1-4,7-10,12-15,23-24,31,34-38,51-52,58H,5-6,11,16-22,47-48H2,(H2,49,59)(H2,50,62)(H,53,65)(H,54,66)(H,55,63)(H,56,64)(H,57,67)(H,60,61)/t31-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
FSIFXQDHUWTUKW-DLXWRWKMSA-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