General Information of the Compound
| Compound ID |
CP0915762
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C67H93IN10O27S2
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| Molecular Weight |
1657.563589
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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]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)C(=O)O
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| InChI |
InChI=1S/C67H93IN10O27S2/c1-29(81)47-63(97)76-42(62(96)78-48(30(2)82)64(98)99)27-107-106-26-41(61(95)73-39(20-32-15-16-43(83)35(68)18-32)59(93)74-40(21-33-22-70-36-13-7-6-12-34(33)36)60(94)72-37(57(91)77-47)14-8-9-17-69)75-58(92)38(19-31-10-4-3-5-11-31)71-28-67(100)56(90)54(44(84)25-101-67)104-66-53(89)51(87)55(46(24-80)103-66)105-65-52(88)50(86)49(85)45(23-79)102-65/h3-7,10-13,15-16,18,22,29-30,37-42,44-56,65-66,70-71,79-90,100H,8-9,14,17,19-21,23-28,69H2,1-2H3,(H,72,94)(H,73,95)(H,74,93)(H,75,92)(H,76,97)(H,77,91)(H,78,96)(H,98,99)/t29-,30-,37+,38+,39+,40-,41+,42+,44+,45+,46+,47+,48+,49-,50+,51-,52+,53+,54-,55-,56+,65+,66+,67+/m1/s1/i68-4
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| InChIKey |
MGULBRZEATXHGH-QDRVTPIKSA-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