General Information of the Compound
| Compound ID |
CP0431512
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| Compound Name |
(4-amino)-D-Phe-c[Cys-(3-iodo)-Tyr-D-Trp-Lys-Val-Cys]-Thr-NH2
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| Structure |
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| Formula |
C50H67IN12O10S2
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| Molecular Weight |
1187.198
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| Canonical SMILES |
CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@H](CSSC[C@@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(N)cc1
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| InChI |
InChI=1S/C50H67IN12O10S2/c1-25(2)41-50(73)61-39(49(72)63-42(26(3)64)43(55)66)24-75-74-23-38(60-44(67)33(54)19-27-11-14-30(53)15-12-27)48(71)58-36(20-28-13-16-40(65)32(51)18-28)46(69)59-37(21-29-22-56-34-9-5-4-8-31(29)34)47(70)57-35(45(68)62-41)10-6-7-17-52/h4-5,8-9,11-16,18,22,25-26,33,35-39,41-42,56,64-65H,6-7,10,17,19-21,23-24,52-54H2,1-3H3,(H2,55,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,73)(H,62,68)(H,63,72)/t26-,33+,35+,36+,37-,38+,39-,41-,42+/m1/s1
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| InChIKey |
WHXZAJKEFVSXHI-TTXQQQQPSA-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: PT01505, Somatostatin receptor type 2
Protein ID: PT01693, Somatostatin receptor type 3
Protein ID: PT01196, Somatostatin receptor type 5