General Information of the Compound
| Compound ID |
CP0421490
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19-(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-34-(3-carbamimidamidopropyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-37-[[2-[[(2S)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]acetyl]amino]-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 |
C92H130N24O26S2
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| Molecular Weight |
2052.328
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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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1
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| InChI |
InChI=1S/C92H130N24O26S2/c1-52(100-73(122)45-113-30-32-114(46-74(123)124)34-36-116(48-76(127)128)37-35-115(33-31-113)47-75(125)126)79(129)99-44-72(121)101-69-50-143-144-51-70(91(141)142)110-87(137)68(49-117)109-90(140)78(54(3)119)112-86(136)65(40-57-22-11-6-12-23-57)108-89(139)77(53(2)118)111-81(131)61(26-15-16-28-93)102-84(134)66(41-58-43-98-60-25-14-13-24-59(58)60)106-83(133)64(39-56-20-9-5-10-21-56)104-82(132)63(38-55-18-7-4-8-19-55)105-85(135)67(42-71(94)120)107-80(130)62(103-88(69)138)27-17-29-97-92(95)96/h4-14,18-25,43,52-54,61-70,77-78,98,117-119H,15-17,26-42,44-51,93H2,1-3H3,(H2,94,120)(H,99,129)(H,100,122)(H,101,121)(H,102,134)(H,103,138)(H,104,132)(H,105,135)(H,106,133)(H,107,130)(H,108,139)(H,109,140)(H,110,137)(H,111,131)(H,112,136)(H,123,124)(H,125,126)(H,127,128)(H,141,142)(H4,95,96,97)/t52-,53+,54+,61-,62-,63-,64-,65-,66+,67-,68-,69-,70+,77-,78-/m0/s1
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| InChIKey |
SXNLMYUYELPYJK-MDDAJISYSA-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