General Information of the Compound
| Compound ID |
CP0011035
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| Compound Name |
2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-(4-(13-hydrazinyl-3,13-dioxo-5,8,11-trioxa-2-azatridecyl)phenyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid
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| Structure |
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| Formula |
C38H53N11O12
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| Molecular Weight |
855.907
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| Canonical SMILES |
NNC(=O)COCCOCCOCC(=O)NCc1ccc(cc1)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
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| InChI |
InChI=1S/C38H53N11O12/c39-38(40)42-12-4-7-26-34(55)44-20-29(50)45-28(18-32(53)54)35(56)47-27(17-23-5-2-1-3-6-23)36(57)48-33(37(58)46-26)25-10-8-24(9-11-25)19-43-30(51)21-60-15-13-59-14-16-61-22-31(52)49-41/h1-3,5-6,8-11,26-28,33H,4,7,12-22,41H2,(H,43,51)(H,44,55)(H,45,50)(H,46,58)(H,47,56)(H,48,57)(H,49,52)(H,53,54)(H4,39,40,42)/t26-,27+,28-,33-/m0/s1
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| InChIKey |
GNIPEZAXNSJOFR-YENKVUBUSA-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