General Information of the Compound
| Compound ID |
CP0857612
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S,7S,10R,13S,16S,19S)-7-((1H-imidazol-5-yl)methyl)-16-((1H-indol-3-yl)methyl)-4-((S)-2-acetamidohexanamido)-10-benzyl-13-(3-guanidinopropyl)-5,8,11,14,17-pentaoxo-1,6,9,12,15,18,23,24-octaazabicyclo[20.2.1]pentacosa-22(25),23-diene-19-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H67N17O8
|
||||||||||||||||||
| Molecular Weight |
1034.197
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H67N17O8/c1-3-4-14-37(58-29(2)68)44(70)61-39-19-21-67-27-32(65-66-67)17-18-36(43(51)69)59-48(74)41(23-31-25-56-35-15-9-8-13-34(31)35)63-45(71)38(16-10-20-55-50(52)53)60-47(73)40(22-30-11-6-5-7-12-30)62-49(75)42(64-46(39)72)24-33-26-54-28-57-33/h5-9,11-13,15,25-28,36-42,56H,3-4,10,14,16-24H2,1-2H3,(H2,51,69)(H,54,57)(H,58,68)(H,59,74)(H,60,73)(H,61,70)(H,62,75)(H,63,71)(H,64,72)(H4,52,53,55)/t36-,37-,38-,39-,40+,41-,42-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XUYPJACQMZDKJH-PCYFNTAWSA-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: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor