General Information of the Compound
| Compound ID |
CP0042009
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| Compound Name |
(4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-N-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)-19-((R)-2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-benzyl-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
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| Synonyms |
BDBM50191271
CHEMBL219375
H-DPhe-c[Cys-Phe-DTrp-Lys-Thr-Cys]-Thr-NH2
H-DPhe2-c[Cys3-Phe7-DTrp8-Lys9-Thr10-Cys14]-Thr15-NH2
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| Structure |
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| Formula |
C49H65N11O10S2
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| Molecular Weight |
1032.26
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)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]([C@@H](C)O)C(=O)N1)C(N)=O
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| InChI |
InChI=1S/C49H65N11O10S2/c1-27(61)40(42(52)63)59-48(69)39-26-72-71-25-38(57-43(64)33(51)21-29-13-5-3-6-14-29)47(68)55-36(22-30-15-7-4-8-16-30)45(66)56-37(23-31-24-53-34-18-10-9-17-32(31)34)46(67)54-35(19-11-12-20-50)44(65)60-41(28(2)62)49(70)58-39/h3-10,13-18,24,27-28,33,35-41,53,61-62H,11-12,19-23,25-26,50-51H2,1-2H3,(H2,52,63)(H,54,67)(H,55,68)(H,56,66)(H,57,64)(H,58,70)(H,59,69)(H,60,65)/t27-,28-,33-,35+,36+,37-,38+,39+,40+,41+/m1/s1
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| InChIKey |
SGYDRBBPYPDBRO-WNIOSIORSA-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
Clinical Information about the Compound