General Information of the Compound
| Compound ID |
CP0845004
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C55H75IN10O16S2
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| Molecular Weight |
1319.298589
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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]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/C55H75IN10O16S2/c1-28(68)40(23-67)63-53(79)42-26-84-83-25-41(64-49(75)37(19-30-10-4-3-5-11-30)59-27-55(81)47(73)46(72)44(71)24-82-55)52(78)61-38(20-31-15-16-43(70)34(56)18-31)50(76)62-39(21-32-22-58-35-13-7-6-12-33(32)35)51(77)60-36(14-8-9-17-57)48(74)66-45(29(2)69)54(80)65-42/h3-7,10-13,15-16,18,22,28-29,36-42,44-47,58-59,67-73,81H,8-9,14,17,19-21,23-27,57H2,1-2H3,(H,60,77)(H,61,78)(H,62,76)(H,63,79)(H,64,75)(H,65,80)(H,66,74)/t28-,29-,36+,37+,38+,39-,40+,41+,42+,44+,45+,46-,47+,55+/m1/s1/i56-4
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| InChIKey |
WVAQUPKNOLTBEG-WQBVKHPJSA-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