General Information of the Compound
| Compound ID |
CP0204318
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidazol-5-yl)methyl)-32-amino-14,17,20-tribenzyl-5-carbamoyl-23-(carboxymethyl)-8-isobutyl-15-methyl-29-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31-nonaoxo-2-thia-6,9,12,15,18,21,24,27,30-nonaazatetratriacontan-34-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C60H81N13O14S2
|
||||||||||||||||||
| Molecular Weight |
1272.519
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FWEMQPXASKKIMV-UILVTTEASA-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: PT01199, Neuromedin-K receptor
Cell-based Assay