General Information of the Compound
| Compound ID |
CP0921639
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C49H63IN10O12S2
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| Molecular Weight |
1171.140589
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)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/C49H63IN10O12S2/c1-25(61)40-48(70)58-38(47(69)60-41(26(2)62)49(71)72)24-74-73-23-37(57-42(64)32(52)19-27-10-4-3-5-11-27)46(68)55-35(20-28-15-16-39(63)31(50)18-28)44(66)56-36(21-29-22-53-33-13-7-6-12-30(29)33)45(67)54-34(43(65)59-40)14-8-9-17-51/h3-7,10-13,15-16,18,22,25-26,32,34-38,40-41,53,61-63H,8-9,14,17,19-21,23-24,51-52H2,1-2H3,(H,54,67)(H,55,68)(H,56,66)(H,57,64)(H,58,70)(H,59,65)(H,60,69)(H,71,72)/t25-,26-,32-,34+,35+,36-,37+,38+,40+,41+/m1/s1/i50-4
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| InChIKey |
YUGCTVUDIHCBJW-IYJSSIKKSA-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