General Information of the Compound
Compound ID |
CP0549295
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Compound Name |
(2R)-2-[[(2R)-2-[[2-[[(4R,7S,10S,13R)-13-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-10-benzyl-7-[(4-chlorophenyl)methyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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Structure |
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Formula |
C49H67ClN14O10S2
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Molecular Weight |
1111.75
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Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
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InChI |
InChI=1S/C49H67ClN14O10S2/c1-26-18-31(65)19-27(2)32(26)22-33(51)41(67)63-39-25-76-75-24-38(42(68)58-23-40(66)59-34(10-6-16-56-48(52)53)43(69)60-35(47(73)74)11-7-17-57-49(54)55)64-45(71)37(21-29-12-14-30(50)15-13-29)61-44(70)36(62-46(39)72)20-28-8-4-3-5-9-28/h3-5,8-9,12-15,18-19,33-39,65H,6-7,10-11,16-17,20-25,51H2,1-2H3,(H,58,68)(H,59,66)(H,60,69)(H,61,70)(H,62,72)(H,63,67)(H,64,71)(H,73,74)(H4,52,53,56)(H4,54,55,57)/t33-,34+,35+,36-,37-,38-,39-/m0/s1
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InChIKey |
WRYFWSWPLXEAEH-PZHYQFSJSA-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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PubChem ID |
Map of Molecular Bioactivity Related to the Compound
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