General Information of the Compound
| Compound ID |
CP0431784
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[[(2S)-2-[[(4R,7S,10S,13S,16R,19S,22S,25S)-13-(4-aminobutyl)-25-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C92H131N21O24S2
|
||||||||||||||||||
| Molecular Weight |
1979.317
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C92H131N21O24S2/c1-4-5-28-64(99-74(116)47-96-81(126)56(2)98-75(117)49-110-34-36-111(50-77(120)121)38-40-113(52-79(124)125)41-39-112(37-35-110)51-78(122)123)83(128)100-65(30-17-19-32-93)84(129)107-72-54-138-139-55-73(91(136)106-71(53-114)82(127)97-48-76(118)119)108-88(133)69(44-60-25-13-8-14-26-60)105-92(137)80(57(3)115)109-85(130)66(31-18-20-33-94)101-89(134)70(45-61-46-95-63-29-16-15-27-62(61)63)104-87(132)67(42-58-21-9-6-10-22-58)102-86(131)68(103-90(72)135)43-59-23-11-7-12-24-59/h6-16,21-27,29,46,56-57,64-73,80,95,114-115H,4-5,17-20,28,30-45,47-55,93-94H2,1-3H3,(H,96,126)(H,97,127)(H,98,117)(H,99,116)(H,100,128)(H,101,134)(H,102,131)(H,103,135)(H,104,132)(H,105,137)(H,106,136)(H,107,129)(H,108,133)(H,109,130)(H,118,119)(H,120,121)(H,122,123)(H,124,125)/t56-,57+,64-,65-,66-,67-,68-,69-,70+,71-,72+,73-,80-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UXKXLWHPLWJRQG-BXKYSGGJSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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