General Information of the Compound
| Compound ID |
CP0409499
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-[(3R,9S,12S,15S,18R,21S)-9-(aminomethyl)-18-benzyl-12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C39H51N11O6
|
||||||||||||||||||
| Molecular Weight |
769.908
|
||||||||||||||||||
| Canonical SMILES |
NC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H51N11O6/c40-21-30-37(55)50-18-8-15-32(50)38(56)49-17-7-14-31(49)36(54)47-28(19-23-9-2-1-3-10-23)34(52)45-27(13-6-16-43-39(41)42)33(51)46-29(35(53)48-30)20-24-22-44-26-12-5-4-11-25(24)26/h1-5,9-12,22,27-32,44H,6-8,13-21,40H2,(H,45,52)(H,46,51)(H,47,54)(H,48,53)(H4,41,42,43)/t27-,28+,29-,30-,31-,32+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LBJRGPFPUBMASL-AAWHSFAPSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor