General Information of the Compound
| Compound ID |
CP0432499
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL446185
C[Nle-His-D-Phe-Arg-Trp-Glu]-NH2
c[Nle-His-D-Phe-Arg-Trp-Glu]-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C43H57N13O7
|
||||||||||||||||||
| Molecular Weight |
868.013
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@@H]1NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H57N13O7/c1-2-3-13-31-38(59)56-35(21-27-23-47-24-50-27)42(63)54-33(19-25-10-5-4-6-11-25)40(61)53-32(15-9-18-48-43(45)46)39(60)55-34(20-26-22-49-29-14-8-7-12-28(26)29)41(62)52-30(37(44)58)16-17-36(57)51-31/h4-8,10-12,14,22-24,30-35,49H,2-3,9,13,15-21H2,1H3,(H2,44,58)(H,47,50)(H,51,57)(H,52,62)(H,53,61)(H,54,63)(H,55,60)(H,56,59)(H4,45,46,48)/t30-,31-,32-,33+,34-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JWVUTJWCWBNVDW-CXJNCMCBSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Clinical Information about the Compound