General Information of the Compound
| Compound ID |
CP0425318
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| Compound Name |
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
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| Structure |
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| Formula |
C59H68N10O10
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| Molecular Weight |
1077.253
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| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN
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| InChI |
InChI=1S/C59H68N10O10/c60-26-10-9-17-47-53(71)65-48(30-39-20-24-43(25-21-39)78-36-40-13-5-2-6-14-40)55(73)68-51(31-37-11-3-1-4-12-37)58(76)69-35-44(79-59(77)62-28-27-61)33-52(69)57(75)67-49(29-38-18-22-42(70)23-19-38)54(72)66-50(56(74)64-47)32-41-34-63-46-16-8-7-15-45(41)46/h1-8,11-16,18-25,34,44,47-52,63,70H,9-10,17,26-33,35-36,60-61H2,(H,62,77)(H,64,74)(H,65,71)(H,66,72)(H,67,75)(H,68,73)/t44-,47+,48+,49+,50-,51+,52+/m1/s1
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| InChIKey |
LGVQNGXMYBTPLA-CSRBYPKVSA-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