General Information of the Compound
| Compound ID |
CP0452358
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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-(naphthalen-2-ylmethyl)-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-carboxylic acid
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| Structure |
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| Formula |
C78H105N17O19S2
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| Molecular Weight |
1648.932
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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](Cc2ccc3ccccc3c2)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(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O
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| InChI |
InChI=1S/C78H105N17O19S2/c1-43(81)66(101)83-39-63(100)84-60-41-115-116-42-61(78(113)114)93-74(109)59(40-96)92-77(112)65(45(3)98)95-73(108)56(36-48-23-11-6-12-24-48)91-76(111)64(44(2)97)94-68(103)53(28-16-18-32-80)85-69(104)57(37-49-29-30-50-25-13-14-26-51(50)33-49)89-71(106)54(34-46-19-7-4-8-20-46)87-70(105)55(35-47-21-9-5-10-22-47)88-72(107)58(38-62(82)99)90-67(102)52(86-75(60)110)27-15-17-31-79/h4-14,19-26,29-30,33,43-45,52-61,64-65,96-98H,15-18,27-28,31-32,34-42,79-81H2,1-3H3,(H2,82,99)(H,83,101)(H,84,100)(H,85,104)(H,86,110)(H,87,105)(H,88,107)(H,89,106)(H,90,102)(H,91,111)(H,92,112)(H,93,109)(H,94,103)(H,95,108)(H,113,114)/t43-,44+,45+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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| InChIKey |
PPMRXEMNCQTEFU-DQMVLKBGSA-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