General Information of the Compound
| Compound ID |
CP0137482
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| Compound Name |
(4R,7S,10S,13S,16R,19S,22S,25R)-25-Acetylamino-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-cyclopentacosane-4-carboxylic acid
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| Structure |
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| Formula |
C55H66N10O11S2
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| Molecular Weight |
1107.326
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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)SSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
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| InChI |
InChI=1S/C55H66N10O11S2/c1-32(66)46-52(73)62-42(27-35-18-8-4-9-19-35)50(71)64-45(55(75)76)31-77-78-54(58-33(2)67)53(74)63-43(28-36-20-10-5-11-21-36)49(70)60-41(26-34-16-6-3-7-17-34)48(69)61-44(29-37-30-57-39-23-13-12-22-38(37)39)51(72)59-40(47(68)65-46)24-14-15-25-56/h3-13,16-23,30,32,40-46,54,57,66H,14-15,24-29,31,56H2,1-2H3,(H,58,67)(H,59,72)(H,60,70)(H,61,69)(H,62,73)(H,63,74)(H,64,71)(H,65,68)(H,75,76)/t32-,40+,41+,42+,43+,44-,45+,46+,54-/m1/s1
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| InChIKey |
RAQDTMADXPAPBO-ICTKRFHZSA-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