General Information of the Compound
| Compound ID |
CP0434974
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| Compound Name |
(3R,6S,9S,12R,15S,18R)-9-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-18-[[(2R)-2-amino-3-phenylpropanoyl]amino]-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carboxamide
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| Structure |
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| Formula |
C47H61N11O10S2
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| Molecular Weight |
1004.206
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)SS1)[C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C47H61N11O10S2/c1-25(59)36(38(50)61)55-45(68)47-58-43(66)37(26(2)60)56-40(63)33(19-11-12-20-48)52-42(65)35(23-29-24-51-32-18-10-9-17-30(29)32)53-41(64)34(22-28-15-7-4-8-16-28)54-44(67)46(69-70-47)57-39(62)31(49)21-27-13-5-3-6-14-27/h3-10,13-18,24-26,31,33-37,46-47,51,59-60H,11-12,19-23,48-49H2,1-2H3,(H2,50,61)(H,52,65)(H,53,64)(H,54,67)(H,55,68)(H,56,63)(H,57,62)(H,58,66)/t25-,26-,31-,33+,34+,35-,36+,37+,46-,47-/m1/s1
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| InChIKey |
OWUWTNRTKGNXIY-GINGGRPQSA-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