General Information of the Compound
| Compound ID |
CP0160829
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| Compound Name |
(4R,7S,10S,13S,16R,19S,22S,25R)-25-Amino-13-(4-amino-butyl)-7,19,22-tribenzyl-10-((R)-1-hydroxy-ethyl)-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaaza-cyclohexacosane-4-carboxylic acid
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| Structure |
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| Formula |
C54H66N10O10S2
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| Molecular Weight |
1079.316
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
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| InChI |
InChI=1S/C54H66N10O10S2/c1-32(65)46-53(72)62-43(27-35-19-9-4-10-20-35)51(70)63-45(54(73)74)31-76-75-30-38(56)47(66)59-41(25-33-15-5-2-6-16-33)49(68)60-42(26-34-17-7-3-8-18-34)50(69)61-44(28-36-29-57-39-22-12-11-21-37(36)39)52(71)58-40(48(67)64-46)23-13-14-24-55/h2-12,15-22,29,32,38,40-46,57,65H,13-14,23-28,30-31,55-56H2,1H3,(H,58,71)(H,59,66)(H,60,68)(H,61,69)(H,62,72)(H,63,70)(H,64,67)(H,73,74)/t32-,38-,40+,41+,42+,43+,44-,45+,46+/m1/s1
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| InChIKey |
PJRZZHKHLDKTKL-YXXMKNPKSA-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: PT01398, Somatostatin receptor type 4
Protein ID: PT01196, Somatostatin receptor type 5