General Information of the Compound
| Compound ID |
CP0855869
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C61H83IN10O22S2
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| Molecular Weight |
1495.422589
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c([123I])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)C(=O)O
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| InChI |
InChI=1S/C61H83IN10O22S2/c1-28(74)45-58(88)70-41(57(87)72-46(29(2)75)59(89)90)26-96-95-25-40(69-53(83)37(19-30-10-4-3-5-11-30)65-27-61(91)51(81)50(43(77)24-92-61)94-60-49(80)48(79)47(78)44(23-73)93-60)56(86)67-38(20-31-15-16-42(76)34(62)18-31)54(84)68-39(21-32-22-64-35-13-7-6-12-33(32)35)55(85)66-36(52(82)71-45)14-8-9-17-63/h3-7,10-13,15-16,18,22,28-29,36-41,43-51,60,64-65,73-81,91H,8-9,14,17,19-21,23-27,63H2,1-2H3,(H,66,85)(H,67,86)(H,68,84)(H,69,83)(H,70,88)(H,71,82)(H,72,87)(H,89,90)/t28-,29-,36+,37+,38+,39-,40+,41+,43+,44+,45+,46+,47-,48+,49+,50-,51+,60+,61+/m1/s1/i62-4
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| InChIKey |
RXSDHHRIGJKEOJ-OSCLSUJLSA-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