General Information of the Compound
| Compound ID |
CP0921266
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C49H65IN10O11S2
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| Molecular Weight |
1159.15663
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| Canonical SMILES |
C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c([125I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
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| InChI |
InChI=1S/C49H65IN10O11S2/c1-26(62)38(23-61)57-48(70)40-25-73-72-24-39(58-43(65)33(52)19-28-10-4-3-5-11-28)47(69)55-36(20-29-15-16-41(64)32(50)18-29)45(67)56-37(21-30-22-53-34-13-7-6-12-31(30)34)46(68)54-35(14-8-9-17-51)44(66)60-42(27(2)63)49(71)59-40/h3-7,10-13,15-16,18,22,26-27,33,35-40,42,53,61-64H,8-9,14,17,19-21,23-25,51-52H2,1-2H3,(H,54,68)(H,55,69)(H,56,67)(H,57,70)(H,58,65)(H,59,71)(H,60,66)/t26-,27-,33+,35+,36+,37-,38+,39+,40+,42+/m1/s1/i50-2
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| InChIKey |
HAEDWNRNLYOMDG-JCCHYVADSA-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