General Information of the Compound
| Compound ID |
CP0422746
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| Compound Name |
4-[(2R)-2-amino-3-[[(5R,8S,11S,14R,17S,20S)-11-(4-aminobutyl)-5-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-8-[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclodocos-20-yl]amino]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid
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| Structure |
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| Formula |
C59H72N12O12S2
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| Molecular Weight |
1205.431
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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](CCSSCC[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/C59H72N12O12S2/c1-32(72)50-58(81)67-45(53(76)68-46(51(62)74)27-34-13-16-36-8-2-3-9-37(36)24-34)20-23-85-84-22-19-44(65-52(75)41(61)25-35-28-49(59(82)83)63-30-35)54(77)69-47(26-33-14-17-39(73)18-15-33)56(79)70-48(29-38-31-64-42-11-5-4-10-40(38)42)57(80)66-43(55(78)71-50)12-6-7-21-60/h2-5,8-11,13-18,24,28,30-32,41,43-48,50,63-64,72-73H,6-7,12,19-23,25-27,29,60-61H2,1H3,(H2,62,74)(H,65,75)(H,66,80)(H,67,81)(H,68,76)(H,69,77)(H,70,79)(H,71,78)(H,82,83)/t32-,41-,43+,44+,45-,46+,47+,48-,50+/m1/s1
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| InChIKey |
OVOKPOUPCJMKAF-AOASHZSCSA-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