General Information of the Compound
| Compound ID |
CP0375876
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-methyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxamide
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| Structure |
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| Formula |
C68H100N18O18S2
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| Molecular Weight |
1521.79
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(N)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O
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| InChI |
InChI=1S/C68H100N18O18S2/c1-36(71)57(93)74-32-53(91)76-51-35-106-105-34-50(56(73)92)84-65(101)49(33-87)83-68(104)55(39(4)89)86-64(100)47(30-42-22-12-7-13-23-42)82-67(103)54(38(3)88)85-60(96)44(25-15-17-27-70)77-58(94)37(2)75-61(97)45(28-40-18-8-5-9-19-40)79-62(98)46(29-41-20-10-6-11-21-41)80-63(99)48(31-52(72)90)81-59(95)43(78-66(51)102)24-14-16-26-69/h5-13,18-23,36-39,43-51,54-55,87-89H,14-17,24-35,69-71H2,1-4H3,(H2,72,90)(H2,73,92)(H,74,93)(H,75,97)(H,76,91)(H,77,94)(H,78,102)(H,79,98)(H,80,99)(H,81,95)(H,82,103)(H,83,104)(H,84,101)(H,85,96)(H,86,100)/t36-,37-,38+,39+,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1
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| InChIKey |
QWCYXACOKNVCPA-AWNVDPIYSA-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