General Information of the Compound
| Compound ID |
CP0940321
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C58H79IN10O17S3
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| Molecular Weight |
1407.429589
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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(=O)CCS[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[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/C58H79IN10O17S3/c1-29(72)41(25-70)66-56(84)43-28-89-88-27-42(67-52(80)38(21-31-10-4-3-5-11-31)62-46(75)17-19-87-58-50(78)49(77)48(76)45(26-71)86-58)55(83)64-39(22-32-15-16-44(74)35(59)20-32)53(81)65-40(23-33-24-61-36-13-7-6-12-34(33)36)54(82)63-37(14-8-9-18-60)51(79)69-47(30(2)73)57(85)68-43/h3-7,10-13,15-16,20,24,29-30,37-43,45,47-50,58,61,70-74,76-78H,8-9,14,17-19,21-23,25-28,60H2,1-2H3,(H,62,75)(H,63,82)(H,64,83)(H,65,81)(H,66,84)(H,67,80)(H,68,85)(H,69,79)/t29-,30-,37+,38+,39+,40-,41+,42+,43+,45+,47+,48-,49+,50+,58+/m1/s1/i59-4
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| InChIKey |
CWSQNDPKRNEXNE-NRCFFMAJSA-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