General Information of the Compound
| Compound ID |
CP0913773
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C55H73IN10O17S2
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| Molecular Weight |
1337.28
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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@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)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/C55H73IN10O17S2/c1-26(67)42-53(79)64-39(52(78)66-43(27(2)68)54(80)81)25-85-84-24-38(63-48(74)35(19-28-10-4-3-5-11-28)59-23-41-44(70)45(71)46(72)55(82)83-41)51(77)61-36(20-29-15-16-40(69)32(56)18-29)49(75)62-37(21-30-22-58-33-13-7-6-12-31(30)33)50(76)60-34(47(73)65-42)14-8-9-17-57/h3-7,10-13,15-16,18,22,26-27,34-39,41-46,55,58-59,67-72,82H,8-9,14,17,19-21,23-25,57H2,1-2H3,(H,60,76)(H,61,77)(H,62,75)(H,63,74)(H,64,79)(H,65,73)(H,66,78)(H,80,81)/t26-,27-,34+,35-,36+,37-,38+,39+,41-,42+,43+,44-,45+,46-,55+/m1/s1
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| InChIKey |
YFIRAPWYJSMMON-IWHXLGKZSA-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
Protein ID: PT00930, Somatostatin receptor type 1
Protein ID: PT01505, Somatostatin receptor type 2
Protein ID: PT01693, Somatostatin receptor type 3
Protein ID: PT01398, Somatostatin receptor type 4
Protein ID: PT01196, Somatostatin receptor type 5