General Information of the Compound
| Compound ID |
CP0915761
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C67H95IN10O26S2
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| Molecular Weight |
1643.580589
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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]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[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/C67H95IN10O26S2/c1-30(82)42(23-79)75-63(97)44-28-106-105-27-43(76-59(93)39(19-32-10-4-3-5-11-32)71-29-67(99)57(91)55(46(85)26-100-67)103-66-54(90)52(88)56(48(25-81)102-66)104-65-53(89)51(87)50(86)47(24-80)101-65)62(96)73-40(20-33-15-16-45(84)36(68)18-33)60(94)74-41(21-34-22-70-37-13-7-6-12-35(34)37)61(95)72-38(14-8-9-17-69)58(92)78-49(31(2)83)64(98)77-44/h3-7,10-13,15-16,18,22,30-31,38-44,46-57,65-66,70-71,79-91,99H,8-9,14,17,19-21,23-29,69H2,1-2H3,(H,72,95)(H,73,96)(H,74,94)(H,75,97)(H,76,93)(H,77,98)(H,78,92)/t30-,31-,38+,39+,40+,41-,42+,43+,44+,46+,47+,48+,49+,50-,51+,52-,53+,54+,55-,56-,57+,65+,66+,67+/m1/s1/i68-4
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| InChIKey |
DJTDUQMRMTXFRC-HLYPVPRRSA-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