General Information of the Compound
| Compound ID |
CP0449483
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL394075
Show/Hide
|
||||||||||||||||||
| Formula |
C41H52BrN3O4
|
||||||||||||||||||
| Molecular Weight |
730.788
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(Br)c(CN([C@@H]2CC[C@H](C[C@H]3CC[C@H](N)CC3)CC2)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)cc1OC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H52BrN3O4/c1-48-39-24-30(36(42)25-40(39)49-2)26-45(32-18-12-28(13-19-32)22-27-10-16-31(43)17-11-27)41(47)9-5-7-35-34-6-3-4-8-37(34)44-38(35)23-29-14-20-33(46)21-15-29/h3-4,6,8,14-15,20-21,24-25,27-28,31-32,44,46H,5,7,9-13,16-19,22-23,26,43H2,1-2H3/t27-,28-,31-,32+
Show/Hide
|
||||||||||||||||||
| InChIKey |
YMTLLYLNFVKNJU-POBRJONFSA-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 | |||||||||||||||||||
| 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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor