General Information of the Compound
| Compound ID |
CP0847861
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| Compound Name |
Radiolabeled octreotide derivative
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| Structure |
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| Formula |
C58H77IN10O18S3
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| Molecular Weight |
1425.411
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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(=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(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/C58H77IN10O18S3/c1-28(71)45-56(84)67-41(55(83)69-46(29(2)72)57(85)86)27-90-89-26-40(66-51(79)37(21-30-10-4-3-5-11-30)62-44(74)17-19-88-58-49(77)48(76)47(75)43(25-70)87-58)54(82)64-38(22-31-15-16-42(73)34(59)20-31)52(80)65-39(23-32-24-61-35-13-7-6-12-33(32)35)53(81)63-36(50(78)68-45)14-8-9-18-60/h3-7,10-13,15-16,20,24,28-29,36-41,43,45-49,58,61,70-73,75-77H,8-9,14,17-19,21-23,25-27,60H2,1-2H3,(H,62,74)(H,63,81)(H,64,82)(H,65,80)(H,66,79)(H,67,84)(H,68,78)(H,69,83)(H,85,86)/t28-,29-,36+,37+,38+,39-,40+,41+,43+,45+,46+,47+,48+,49+,58+/m1/s1
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| InChIKey |
RTFUEKRNLLVDTB-PXMPVZJQSA-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