General Information of the Compound
| Compound ID |
CP0463563
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| Compound Name |
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[3-(diaminomethylideneamino)propyl]-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 |
C56H71N13O9
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| Molecular Weight |
1070.266
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| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)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/C56H71N13O9/c57-24-10-9-18-43-49(70)66-45(28-36-20-22-39(23-21-36)77-34-37-14-5-2-6-15-37)51(72)68-47(29-35-12-3-1-4-13-35)54(75)69-33-40(78-56(76)62-27-25-58)31-48(69)53(74)65-44(19-11-26-61-55(59)60)50(71)67-46(52(73)64-43)30-38-32-63-42-17-8-7-16-41(38)42/h1-8,12-17,20-23,32,40,43-48,63H,9-11,18-19,24-31,33-34,57-58H2,(H,62,76)(H,64,73)(H,65,74)(H,66,70)(H,67,71)(H,68,72)(H4,59,60,61)/t40-,43+,44+,45+,46-,47+,48+/m1/s1
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| InChIKey |
OOTSWNLCQIKZHR-MESNBAELSA-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