General Information of the Compound
| Compound ID |
CP0457068
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| Compound Name |
(4R,7S,10S,13S,16R)-7,10-dibenzyl-16-[[(2S)-2-[[3-(diaminomethylideneamino)benzoyl]amino]propanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
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| Structure |
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| Formula |
C41H52N12O8S2
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| Molecular Weight |
905.077
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| Canonical SMILES |
C[C@H](NC(=O)c1cccc(NC(N)=N)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C41H52N12O8S2/c1-23(47-34(55)26-14-8-15-27(20-26)48-41(44)45)33(54)52-31-21-62-63-22-32(39(60)61)53-37(58)30(19-25-12-6-3-7-13-25)51-36(57)29(18-24-10-4-2-5-11-24)50-35(56)28(49-38(31)59)16-9-17-46-40(42)43/h2-8,10-15,20,23,28-32H,9,16-19,21-22H2,1H3,(H,47,55)(H,49,59)(H,50,56)(H,51,57)(H,52,54)(H,53,58)(H,60,61)(H4,42,43,46)(H4,44,45,48)/t23-,28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
PAZIDKQLNAGNBP-HUZZHFCNSA-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