General Information of the Compound
| Compound ID |
CP0192734
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| Compound Name |
(3R,6S,9S,12S,15R,18S,21S,24R)-24-Acetylamino-12-(4-amino-butyl)-6,18,21-tribenzyl-9-((R)-1-hydroxy-ethyl)-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptaaza-cyclotetracosane-3-carboxylic acid
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| Structure |
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| Formula |
C54H64N10O11S2
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| Molecular Weight |
1093.299
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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](NC(C)=O)SS[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
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| InChI |
InChI=1S/C54H64N10O11S2/c1-31(65)44-50(72)61-42(28-35-20-10-5-11-21-35)49(71)64-53(54(74)75)77-76-52(57-32(2)66)51(73)62-41(27-34-18-8-4-9-19-34)47(69)59-40(26-33-16-6-3-7-17-33)46(68)60-43(29-36-30-56-38-23-13-12-22-37(36)38)48(70)58-39(45(67)63-44)24-14-15-25-55/h3-13,16-23,30-31,39-44,52-53,56,65H,14-15,24-29,55H2,1-2H3,(H,57,66)(H,58,70)(H,59,69)(H,60,68)(H,61,72)(H,62,73)(H,63,67)(H,64,71)(H,74,75)/t31-,39+,40+,41+,42+,43-,44+,52-,53-/m1/s1
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| InChIKey |
SYPLAWQFECYGQV-XVEYJZIBSA-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