General Information of the Compound
| Compound ID |
CP0431775
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-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 |
C92H130N22O26S2
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| Molecular Weight |
2024.314
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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](CCCCN)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/C92H130N22O26S2/c1-53(98-74(120)46-111-31-33-112(47-75(121)122)35-37-114(49-77(125)126)38-36-113(34-32-111)48-76(123)124)80(127)97-45-73(119)99-70-51-141-142-52-71(92(139)140)108-88(135)69(50-115)107-91(138)79(55(3)117)110-87(134)66(41-58-23-11-6-12-24-58)106-90(137)78(54(2)116)109-82(129)63(28-16-18-30-94)100-85(132)67(42-59-44-96-61-26-14-13-25-60(59)61)104-84(131)65(40-57-21-9-5-10-22-57)102-83(130)64(39-56-19-7-4-8-20-56)103-86(133)68(43-72(95)118)105-81(128)62(101-89(70)136)27-15-17-29-93/h4-14,19-26,44,53-55,62-71,78-79,96,115-117H,15-18,27-43,45-52,93-94H2,1-3H3,(H2,95,118)(H,97,127)(H,98,120)(H,99,119)(H,100,132)(H,101,136)(H,102,130)(H,103,133)(H,104,131)(H,105,128)(H,106,137)(H,107,138)(H,108,135)(H,109,129)(H,110,134)(H,121,122)(H,123,124)(H,125,126)(H,139,140)/t53-,54+,55+,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,78-,79-/m0/s1
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| InChIKey |
DNESPLSADCEOBA-ZGBYHZLFSA-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