General Information of the Compound
| Compound ID |
CP0891241
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C61H85IN10O21S2
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| Molecular Weight |
1481.439589
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| Canonical SMILES |
C[C@@H](O)[C@H](CO)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
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| InChI |
InChI=1S/C61H85IN10O21S2/c1-29(75)41(23-73)69-58(88)43-27-95-94-26-42(70-54(84)38(19-31-10-4-3-5-11-31)65-28-61(90)52(82)51(45(78)25-91-61)93-60-50(81)49(80)48(79)46(24-74)92-60)57(87)67-39(20-32-15-16-44(77)35(62)18-32)55(85)68-40(21-33-22-64-36-13-7-6-12-34(33)36)56(86)66-37(14-8-9-17-63)53(83)72-47(30(2)76)59(89)71-43/h3-7,10-13,15-16,18,22,29-30,37-43,45-52,60,64-65,73-82,90H,8-9,14,17,19-21,23-28,63H2,1-2H3,(H,66,86)(H,67,87)(H,68,85)(H,69,88)(H,70,84)(H,71,89)(H,72,83)/t29-,30-,37+,38+,39+,40-,41+,42+,43+,45+,46+,47+,48-,49+,50+,51-,52+,60+,61+/m1/s1/i62-4
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| InChIKey |
NKJSZCVZUFLNNG-SJGVNEQKSA-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