General Information of the Compound
| Compound ID |
CP0572965
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| Compound Name |
N-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]-6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C50H61BF8N10O8S2
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| Molecular Weight |
1157.03
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1nc(N)sc1CCCN\C(N)=N\C(=O)NCCCCCCCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1
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| InChI |
InChI=1S/C46H59BF2N10O4S2.2C2HF3O2/c1-33-40(65-45(51)56-33)13-11-29-54-44(50)57-46(62)55-28-9-5-3-2-4-8-26-52-42(60)15-7-6-10-27-53-43(61)32-63-38-23-17-34(18-24-38)16-19-35-20-21-36-31-37-22-25-39(41-14-12-30-64-41)59(37)47(48,49)58(35)36;2*3-2(4,5)1(6)7/h12,14,16-25,30-31H,2-11,13,15,26-29,32H2,1H3,(H2,51,56)(H,52,60)(H,53,61)(H4,50,54,55,57,62);2*(H,6,7)/b19-16+;;
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| InChIKey |
JMFCZAMEBGGRSY-JWZFBPJHSA-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