General Information of the Compound
| Compound ID |
CP0376307
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| Compound Name |
Ac-c[Cys-His-D-Phe-N-alpha-guanidinylbutyl-D-Cys]-Trp-NH2
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| Structure |
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| Formula |
C39H50N12O6S2
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| Molecular Weight |
847.041
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| Canonical SMILES |
CC(=O)N[C@H]1CSSC[C@@H](N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C39H50N12O6S2/c1-23(52)47-32-20-58-59-21-33(37(56)48-29(34(40)53)16-25-18-45-28-12-6-5-11-27(25)28)51(14-8-7-13-44-39(41)42)38(57)31(15-24-9-3-2-4-10-24)50-35(54)30(49-36(32)55)17-26-19-43-22-46-26/h2-6,9-12,18-19,22,29-33,45H,7-8,13-17,20-21H2,1H3,(H2,40,53)(H,43,46)(H,47,52)(H,48,56)(H,49,55)(H,50,54)(H4,41,42,44)/t29-,30-,31+,32-,33+/m0/s1
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| InChIKey |
JIGLKOIJUPOBLS-NKVOBILMSA-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