General Information of the Compound
| Compound ID |
CP0412492
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| Compound Name |
(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-20-hydroxy-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
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| Structure |
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| Formula |
C44H54N8O8
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| Molecular Weight |
822.964
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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]2C[C@@H](O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C44H54N8O8/c1-26(53)38-43(59)50-36(21-28-14-6-3-7-15-28)44(60)52-25-30(54)23-37(52)42(58)49-34(20-27-12-4-2-5-13-27)40(56)48-35(22-29-24-46-32-17-9-8-16-31(29)32)41(57)47-33(39(55)51-38)18-10-11-19-45/h2-9,12-17,24,26,30,33-38,46,53-54H,10-11,18-23,25,45H2,1H3,(H,47,57)(H,48,56)(H,49,58)(H,50,59)(H,51,55)/t26-,30-,33+,34+,35-,36+,37+,38+/m1/s1
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| InChIKey |
ULAGIENCFQYRMU-AHSMBWQCSA-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