General Information of the Compound
| Compound ID |
CP0397351
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| Compound Name |
2-Amino-N-[13-(4-amino-butyl)-7,22-dibenzyl-5-carbamoylmethyl-10-(1-hydroxy-ethyl)-16,19-bis-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaaza-cyclohexacos-25-yl]-3-phenyl-propionamide
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| Structure |
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| Formula |
C58H72N12O9S2
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| Molecular Weight |
1145.423
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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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNCCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C58H72N12O9S2/c1-36(71)52-57(78)68-49(29-38-16-6-3-7-17-38)58(79)70(35-50(60)72)25-27-81-80-26-24-61-34-51(73)64-46(28-37-14-4-2-5-15-37)54(75)66-48(31-40-33-63-44-21-11-9-19-42(40)44)56(77)67-47(30-39-32-62-43-20-10-8-18-41(39)43)55(76)65-45(53(74)69-52)22-12-13-23-59/h2-11,14-21,32-33,36,45-49,52,61-63,71H,12-13,22-31,34-35,59H2,1H3,(H2,60,72)(H,64,73)(H,65,76)(H,66,75)(H,67,77)(H,68,78)(H,69,74)/t36-,45-,46+,47-,48-,49-,52+/m1/s1
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| InChIKey |
GWRBKPRAYCIQIZ-IDYIDUIGSA-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