General Information of the Compound
| Compound ID |
CP0475884
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-(2-thiophen-3-ylphenyl)propanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H35N5O5S
|
||||||||||||||||||
| Molecular Weight |
565.696
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H35N5O5S/c1-16-10-21(35)11-17(2)23(16)13-24(30)28(38)33-18(3)27(37)34-25(29(39)32-14-26(31)36)12-19-6-4-5-7-22(19)20-8-9-40-15-20/h4-11,15,18,24-25,35H,12-14,30H2,1-3H3,(H2,31,36)(H,32,39)(H,33,38)(H,34,37)/t18-,24+,25+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KBQHEKQLAFATQQ-YWWLGCSWSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor