General Information of the Compound
| Compound ID |
CP0158451
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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-cyclohexacosane-4-carboxylic acid
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| Structure |
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| Formula |
C56H68N10O11S2
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| Molecular Weight |
1121.353
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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](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O)NC(C)=O
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| InChI |
InChI=1S/C56H68N10O11S2/c1-33(67)48-55(75)64-44(28-37-20-10-5-11-21-37)52(72)65-47(56(76)77)32-79-78-31-46(59-34(2)68)54(74)62-43(27-36-18-8-4-9-19-36)50(70)61-42(26-35-16-6-3-7-17-35)51(71)63-45(29-38-30-58-40-23-13-12-22-39(38)40)53(73)60-41(49(69)66-48)24-14-15-25-57/h3-13,16-23,30,33,41-48,58,67H,14-15,24-29,31-32,57H2,1-2H3,(H,59,68)(H,60,73)(H,61,70)(H,62,74)(H,63,71)(H,64,75)(H,65,72)(H,66,69)(H,76,77)/t33-,41+,42+,43+,44+,45-,46+,47+,48+/m1/s1
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| InChIKey |
HMHZOCNPBRZNJI-JLBWMKLDSA-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