General Information of the Compound
| Compound ID |
CP0871322
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| Compound Name |
(S)-5-((2S,3R)-1-((S)-2-((S)-1-((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-4-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)-10-(4-aminobutyl)-16-benzyl-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylamino)-3-carboxy-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-ylamino)-4-amino-5-oxopentanoic acid
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| Formula |
C64H86N14O17S2
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| Molecular Weight |
1387.607
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
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| InChI |
InChI=1S/C64H86N14O17S2/c1-33(2)52(54(67)85)76-62(93)48-32-97-96-31-47(74-60(91)46(29-51(83)84)73-63(94)49-17-11-25-78(49)64(95)53(34(3)79)77-55(86)40(66)22-23-50(81)82)61(92)71-43(26-35-12-5-4-6-13-35)57(88)72-45(28-37-30-68-41-15-8-7-14-39(37)41)59(90)69-42(16-9-10-24-65)56(87)70-44(58(89)75-48)27-36-18-20-38(80)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,68,79-80H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H2,67,85)(H,69,90)(H,70,87)(H,71,92)(H,72,88)(H,73,94)(H,74,91)(H,75,89)(H,76,93)(H,77,86)(H,81,82)(H,83,84)/t34-,40+,42+,43+,44+,45+,46+,47+,48+,49+,52+,53+/m1/s1
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| InChIKey |
UFKIKPLPYOYMOM-USJMABIRSA-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
Protein ID: PT02463, Urotensin-2 receptor