General Information of the Compound
| Compound ID |
CP0534826
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]-N-[2-[[(2S)-1-[4-(3,4-dichloro-N-propanoylanilino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C46H51Cl2FN6O6
|
||||||||||||||||||
| Molecular Weight |
873.854
|
||||||||||||||||||
| Canonical SMILES |
CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1cc(C)c(O)c(C)c1)c1ccc(Cl)c(Cl)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H51Cl2FN6O6/c1-4-42(57)55(35-13-14-36(47)37(48)24-35)34-15-17-53(18-16-34)46(61)39(22-29-9-11-33(49)12-10-29)52-41(56)25-51-44(59)40-23-31-7-5-6-8-32(31)26-54(40)45(60)38(50)21-30-19-27(2)43(58)28(3)20-30/h5-14,19-20,24,34,38-40,58H,4,15-18,21-23,25-26,50H2,1-3H3,(H,51,59)(H,52,56)/t38-,39-,40+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DGLIXDWRFHOIHI-XUTHUYCTSA-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 | |||||||||||||||||||
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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor