General Information of the Compound
| Compound ID |
CP0383562
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5S,8R,11S,14S,17S)-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,2-dimethyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadecane-17-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C44H53N13O7
|
||||||||||||||||||
| Molecular Weight |
875.992
|
||||||||||||||||||
| Canonical SMILES |
CC1(C)NC(=O)C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C44H53N13O7/c1-44(2)42(64)56-35(19-28-22-48-23-51-28)41(63)54-33(17-24-13-14-25-8-3-4-9-26(25)16-24)39(61)52-31(12-7-15-49-43(46)47)38(60)55-34(18-27-21-50-30-11-6-5-10-29(27)30)40(62)53-32(37(45)59)20-36(58)57-44/h3-6,8-11,13-14,16,21-23,31-35,50H,7,12,15,17-20H2,1-2H3,(H2,45,59)(H,48,51)(H,52,61)(H,53,62)(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 |
QEQUHVRIJFFOKD-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