General Information of the Compound
| Compound ID |
CP0431909
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| Compound Name |
4-[(2R)-2-amino-3-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid
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| Structure |
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| Formula |
C57H68N12O12S2
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| Molecular Weight |
1177.377
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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](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)NC(=O)[C@H](N)Cc1c[nH]c(c1)C(O)=O
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| InChI |
InChI=1S/C57H68N12O12S2/c1-30(70)48-56(79)68-47(54(77)64-42(49(60)72)23-32-13-16-34-8-2-3-9-35(34)20-32)29-83-82-28-46(67-50(73)39(59)21-33-24-45(57(80)81)61-26-33)55(78)65-43(22-31-14-17-37(71)18-15-31)52(75)66-44(25-36-27-62-40-11-5-4-10-38(36)40)53(76)63-41(51(74)69-48)12-6-7-19-58/h2-5,8-11,13-18,20,24,26-27,30,39,41-44,46-48,61-62,70-71H,6-7,12,19,21-23,25,28-29,58-59H2,1H3,(H2,60,72)(H,63,76)(H,64,77)(H,65,78)(H,66,75)(H,67,73)(H,68,79)(H,69,74)(H,80,81)/t30-,39-,41+,42+,43+,44-,46-,47+,48+/m1/s1
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| InChIKey |
LSNCPDOPCVHFBM-GFDUUSBCSA-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