General Information of the Compound
| Compound ID |
CP0375513
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| Compound Name |
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-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-(5-aminopentyl)carbamate
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| Structure |
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| Formula |
C62H74N10O9
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| Molecular Weight |
1103.335
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| Canonical SMILES |
NCCCCCNC(=O)O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc3ccccc3)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1ccccc1)NC2=O
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| InChI |
InChI=1S/C62H74N10O9/c63-30-14-4-16-32-65-62(79)81-47-37-55-60(77)70-52(33-41-17-5-1-6-18-41)57(74)69-53(36-45-38-66-49-24-12-11-23-48(45)49)59(76)67-50(25-13-15-31-64)56(73)68-51(34-43-26-28-46(29-27-43)80-40-44-21-9-3-10-22-44)58(75)71-54(61(78)72(55)39-47)35-42-19-7-2-8-20-42/h1-3,5-12,17-24,26-29,38,47,50-55,66H,4,13-16,25,30-37,39-40,63-64H2,(H,65,79)(H,67,76)(H,68,73)(H,69,74)(H,70,77)(H,71,75)/t47-,50+,51+,52+,53-,54+,55+/m1/s1
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| InChIKey |
QXFDANJFZYVJAG-DBVBMXGDSA-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