General Information of the Compound
| Compound ID |
CP0403938
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| Compound Name |
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-[2-(dimethylamino)ethyl]carbamate
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| Structure |
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| Formula |
C61H72N10O9
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| Molecular Weight |
1089.308
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| Canonical SMILES |
CN(C)CCNC(=O)O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc3ccccc3)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1ccccc1)NC2=O
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| InChI |
InChI=1S/C61H72N10O9/c1-70(2)31-30-63-61(78)80-46-36-54-59(76)68-51(32-40-16-6-3-7-17-40)56(73)67-52(35-44-37-64-48-23-13-12-22-47(44)48)58(75)65-49(24-14-15-29-62)55(72)66-50(33-42-25-27-45(28-26-42)79-39-43-20-10-5-11-21-43)57(74)69-53(60(77)71(54)38-46)34-41-18-8-4-9-19-41/h3-13,16-23,25-28,37,46,49-54,64H,14-15,24,29-36,38-39,62H2,1-2H3,(H,63,78)(H,65,75)(H,66,72)(H,67,73)(H,68,76)(H,69,74)/t46-,49+,50+,51+,52-,53+,54+/m1/s1
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| InChIKey |
GHKLZOPUCYNDCD-SJSJVHPDSA-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