General Information of the Compound
| Compound ID |
CP0387935
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[[(2S)-2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-4-amino-2-[[(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]-4-oxobutanoyl]amino]-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C82H126N22O26S2
|
||||||||||||||||||
| Molecular Weight |
1900.172
|
||||||||||||||||||
| 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](CC(N)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C82H126N22O26S2/c1-5-6-19-53(90-63(109)37-87-71(119)46(2)89-64(110)39-101-25-27-102(40-66(113)114)29-31-104(42-68(117)118)32-30-103(28-26-101)41-67(115)116)73(121)91-54(21-12-14-23-83)74(122)95-58(35-62(85)108)78(126)97-60-44-131-132-45-61(80(128)100-69(47(3)106)81(129)96-59(43-105)72(120)88-38-65(111)112)98-82(130)70(48(4)107)99-75(123)55(22-13-15-24-84)92-77(125)57(34-50-36-86-52-20-11-10-18-51(50)52)94-76(124)56(93-79(60)127)33-49-16-8-7-9-17-49/h7-11,16-18,20,36,46-48,53-61,69-70,86,105-107H,5-6,12-15,19,21-35,37-45,83-84H2,1-4H3,(H2,85,108)(H,87,119)(H,88,120)(H,89,110)(H,90,109)(H,91,121)(H,92,125)(H,93,127)(H,94,124)(H,95,122)(H,96,129)(H,97,126)(H,98,130)(H,99,123)(H,100,128)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/t46-,47+,48+,53-,54-,55-,56-,57+,58-,59-,60-,61-,69-,70-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DAHWOTXFLJRLJP-AVLPXKROSA-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