General Information of the Compound
| Compound ID |
CP0951182
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9R,12S,15S,18S)-6-((1H-imidazol-5-yl)methyl)-15-((1H-indol-3-yl)methyl)-3-((S)-2-acetamidohexanamido)-9-benzyl-12-(3-guanidinopropyl)-4,7,10,13,16-pentaoxo-1,5,8,11,14,17,24,25-octaazabicyclo[21.2.1]hexacosa-23(26),24-diene-18-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C51H69N17O8
|
||||||||||||||||||
| Molecular Weight |
1048.224
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cn2cc(nn2)CCCC[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/C51H69N17O8/c1-3-4-17-38(59-30(2)69)45(71)65-43-28-68-27-33(66-67-68)15-8-10-19-37(44(52)70)60-48(74)41(23-32-25-57-36-18-11-9-16-35(32)36)63-46(72)39(20-12-21-56-51(53)54)61-47(73)40(22-31-13-6-5-7-14-31)62-49(75)42(64-50(43)76)24-34-26-55-29-58-34/h5-7,9,11,13-14,16,18,25-27,29,37-43,57H,3-4,8,10,12,15,17,19-24,28H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,74)(H,61,73)(H,62,75)(H,63,72)(H,64,76)(H,65,71)(H4,53,54,56)/t37-,38-,39-,40+,41-,42-,43-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PEHRFDFLAZQRNT-ZRBRQIMBSA-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