General Information of the Compound
| Compound ID |
CP0387648
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| Compound Name |
4-(((3S,6S,9R,12S,15S,20S,Z)-9-((1H-indol-2-yl)methyl)-15-((R)-2-amino-3-phenylpropanamido)-6-(4-aminobutyl)-20-((2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl)-12-(naphthalen-1-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacycloicos-17-en-3-yl)methyl)phenyl benzoate
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| Structure |
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| Formula |
C67H76N10O11
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| Molecular Weight |
1197.404
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| Canonical SMILES |
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C\C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
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| InChI |
InChI=1S/C67H76N10O11/c1-41(79)59(40-78)77-63(83)54-28-13-12-27-53(71-60(80)51(69)35-42-17-4-2-5-18-42)61(81)75-57(38-46-24-16-23-44-19-8-10-25-50(44)46)65(85)76-58(39-48-37-47-22-9-11-26-52(47)70-48)66(86)73-55(29-14-15-34-68)62(82)74-56(64(84)72-54)36-43-30-32-49(33-31-43)88-67(87)45-20-6-3-7-21-45/h2-13,16-26,30-33,37,41,51,53-59,70,78-79H,14-15,27-29,34-36,38-40,68-69H2,1H3,(H,71,80)(H,72,84)(H,73,86)(H,74,82)(H,75,81)(H,76,85)(H,77,83)/b13-12-/t41-,51-,53+,54+,55+,56+,57+,58-,59-/m1/s1
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| InChIKey |
JYKMELCLGQMDDG-OJKZWRJASA-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