General Information of the Compound
| Compound ID |
CP0406391
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| Compound Name |
2-[13-(4-Amino-butyl)-7,22-dibenzyl-10-(1-hydroxy-ethyl)-16,19-bis-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaaza-cyclohexacos-5-yl]-acetamide
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| Structure |
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| Formula |
C57H69N11O9S2
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| Molecular Weight |
1116.381
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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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C57H69N11O9S2/c1-35(69)51-56(76)66-48(29-37-16-6-3-7-17-37)57(77)68(34-49(59)70)25-27-79-78-26-23-50(71)62-45(28-36-14-4-2-5-15-36)53(73)64-47(31-39-33-61-43-21-11-9-19-41(39)43)55(75)65-46(30-38-32-60-42-20-10-8-18-40(38)42)54(74)63-44(52(72)67-51)22-12-13-24-58/h2-11,14-21,32-33,35,44-48,51,60-61,69H,12-13,22-31,34,58H2,1H3,(H2,59,70)(H,62,71)(H,63,74)(H,64,73)(H,65,75)(H,66,76)(H,67,72)/t35-,44-,45+,46-,47-,48-,51+/m1/s1
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| InChIKey |
WQZMRUPHVRUADR-KDJJRLJOSA-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: PT00930, Somatostatin receptor type 1
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