General Information of the Compound
| Compound ID |
CP0251254
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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-cycloheptacosane-4-carboxylic acid
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| Structure |
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| Formula |
C57H70N10O11S2
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| Molecular Weight |
1135.38
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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](CCSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O)NC(C)=O
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| InChI |
InChI=1S/C57H70N10O11S2/c1-34(68)49-56(76)65-46(30-38-20-10-5-11-21-38)54(74)66-48(57(77)78)33-80-79-27-25-43(60-35(2)69)50(70)62-44(28-36-16-6-3-7-17-36)52(72)63-45(29-37-18-8-4-9-19-37)53(73)64-47(31-39-32-59-41-23-13-12-22-40(39)41)55(75)61-42(51(71)67-49)24-14-15-26-58/h3-13,16-23,32,34,42-49,59,68H,14-15,24-31,33,58H2,1-2H3,(H,60,69)(H,61,75)(H,62,70)(H,63,72)(H,64,73)(H,65,76)(H,66,74)(H,67,71)(H,77,78)/t34-,42+,43-,44+,45+,46+,47-,48+,49+/m1/s1
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| InChIKey |
HZNDTCHPXXGRFB-XQYXZNFASA-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