General Information of the Compound
| Compound ID |
CP0377559
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,9S,17S,20S,23S,26R,29S)-9-[[(2S)-2-acetamidohexanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-26-(naphthalen-2-ylmethyl)-2,8,11,19,22,25,28-heptaoxo-1,7,12,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-17-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C58H78N14O10
|
||||||||||||||||||
| Molecular Weight |
1131.35
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[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]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C58H78N14O10/c1-3-4-17-42(65-34(2)73)51(76)70-46-32-49(74)62-25-10-9-19-41(50(59)75)66-54(79)45(31-38-33-64-40-18-8-7-16-39(38)40)68-52(77)43(20-11-26-63-58(60)61)67-53(78)44(30-35-23-24-36-14-5-6-15-37(36)29-35)69-55(80)47-21-12-27-71(47)57(82)48-22-13-28-72(48)56(46)81/h5-8,14-16,18,23-24,29,33,41-48,64H,3-4,9-13,17,19-22,25-28,30-32H2,1-2H3,(H2,59,75)(H,62,74)(H,65,73)(H,66,79)(H,67,78)(H,68,77)(H,69,80)(H,70,76)(H4,60,61,63)/t41-,42-,43-,44+,45-,46-,47-,48-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OMSSRUBSGSKAFS-IPIAHOSKSA-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