General Information of the Compound
| Compound ID |
CP0402650
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(11S,14S,17S,20R,23S)-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-8,13,16,19,22,25-hexaoxo-7,12,15,18,21,24-hexazaspiro[5.19]pentacosane-11-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C44H57N13O7
|
||||||||||||||||||
| Molecular Weight |
880.024
|
||||||||||||||||||
| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C44H57N13O7/c45-37(59)31-15-16-36(58)57-44(17-7-2-8-18-44)42(64)56-35(22-28-24-48-25-51-28)41(63)54-33(20-26-10-3-1-4-11-26)39(61)53-32(14-9-19-49-43(46)47)38(60)55-34(40(62)52-31)21-27-23-50-30-13-6-5-12-29(27)30/h1,3-6,10-13,23-25,31-35,50H,2,7-9,14-22H2,(H2,45,59)(H,48,51)(H,52,62)(H,53,61)(H,54,63)(H,55,60)(H,56,64)(H,57,58)(H4,46,47,49)/t31-,32-,33+,34-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SGVATPANUQBIHA-LMOJIFKQSA-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