General Information of the Compound
| Compound ID |
CP0451640
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,4S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C36H50N6O12S
|
||||||||||||||||||
| Molecular Weight |
790.893
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C36H50N6O12S/c1-55-12-11-24(41-33(50)23(37)13-20-7-9-21(44)10-8-20)34(51)39-16-28(45)40-25(14-19-5-3-2-4-6-19)35(52)42-17-22(15-26(42)32(38)49)53-36-31(48)30(47)29(46)27(18-43)54-36/h2-10,22-27,29-31,36,43-44,46-48H,11-18,37H2,1H3,(H2,38,49)(H,39,51)(H,40,45)(H,41,50)/t22-,23-,24+,25-,26-,27+,29+,30-,31-,36-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NVXBSVRJYKSJFK-LPNRQUNZSA-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: PT00808, Mu-type opioid receptor
Protein ID: PT00809, Opioid receptor homologue
Protein ID: PT00642, Opioid receptor, delta 1b