General Information of the Compound
| Compound ID |
CP0385819
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H35F6N5O4
|
||||||||||||||||||
| Molecular Weight |
691.673
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H35F6N5O4/c1-17-8-24(46)9-18(2)26(17)14-27(41)31(48)44-19(3)30(47)45-29(12-21-16-42-28-7-5-4-6-25(21)28)32(49)43-15-20-10-22(33(35,36)37)13-23(11-20)34(38,39)40/h4-11,13,16,19,27,29,42,46H,12,14-15,41H2,1-3H3,(H,43,49)(H,44,48)(H,45,47)/t19-,27+,29+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HVVQYXZAJOSRJZ-FNFCYJGBSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT01410, Substance-P receptor
Protein ID: PT02240, Substance-P receptor